C38H37N3O8 Not Yet Assigned
| Key Physical Properties | Value | Condition |
| Molecular Weight | 663.72 | - |
| Density (Predicted) | 1.304±0.06 g/cm3 | Temp: 20 °C; Press: 760 Torr |
| pKa (Predicted) | 8.27±0.10 | Most Acidic Temp: 25 °C |
Canonical SMILES O=C1NC(=O)N(C=C1C(=O)NCC=2C=CC=CC2)C3OC(COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6)C(O)C3
Isomeric SMILES
C(OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C(NCC3=CC=CC=C3)=O)C(=O)NC2=O)(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C 6
InChI
InChI=1S/C38H37N3O8/c1-46-29-17-13-27(14-18-29)38(26-11-7-4-8-12-26,28-15-19-30(47-2)20-16-28)48-24-33-32(42)21-34(49-33)4 1-23-31(36(44)40-37(41)45)35(43)39-22-25-9-5-3-6-10-25/h3-20,23,32-34,42H,21-22,24H2,1-2H3,(H,39,43)(H,40,44,45)/t32-
,33+,34+/m0/s1
InChI Key
NZBGRVLZISPURB-LBFZIJHGSA-N
| Properties available |
| Biological |
| Properties available |
| Chemical |
| Density |
| Lipinski |
| Structure Related |
Biological
| Property | Value | Condition | Source |
| Bioconcentration Factor | 5250 | pH 1; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 5250 | pH 2; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 5260 | pH 3; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 5260 | pH 4; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 5250 | pH 5; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 5200 | pH 6; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 4720 | pH 7; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2460 | pH 8; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 466 | pH 9; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 96.9 | pH 10; Temp: 25 °C | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Chemical
| Property | Value | Condition | Source |
| Koc | 16000 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 16000 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 16000 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 16000 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 16000 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 15800 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 14400 | pH 7; Temp: 25 °C | (1) ACD |
| Koc | 7510 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 1420 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 296 | pH 10; Temp: 25 °C | (1) ACD |
| logD | 5.20 | pH 1; Temp: 25 °C | (1) ACD |
| logD | 5.20 | pH 2; Temp: 25 °C | (1) ACD |
| logD | 5.20 | pH 3; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| logD | 5.20 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 5.20 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 5.19 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 5.15 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 4.87 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 4.15 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 3.46 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 5.198±0.644 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 9.3 x 10-6 g/L | Temp: 25 °C | (1) ACD |
| Mass Solubility | 9.3 x 10-6 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Mass Solubility | 9.3 x 10-6 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Mass Solubility | 9.3 x 10-6 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Mass Solubility | 9.3 x 10-6 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Mass Solubility | 9.3 x 10-6 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Mass Solubility | 9.3 x 10-6 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.1 x 10-5 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Mass Solubility | 2.0 x 10-5 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.1 x 10-4 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.1 x 10-4 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.1 x 10-5 g/L | Unbuffered Water pH 7.00; Temp: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 1.4 x 10-8 mol/L | Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.4 x 10-8 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.4 x 10-8 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.4 x 10-8 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.4 x 10-8 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.4 x 10-8 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.4 x 10-8 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.6 x 10-8 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molar Solubility | 3.0 x 10-8 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.6 x 10-7 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molar Solubility | 7.7 x 10-7 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.6 x 10-8 mol/L | Unbuffered Water pH 7.00; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Molecular Weight | 663.72 | ||
| pKa | 8.27±0.10 | Most Acidic Temp: 25 °C | (1) ACD |
| pKa | -1.66±0.20 | Most Basic Temp: 25 °C | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Density
| Property | Value | Condition | Source |
| Density | 1.304±0.06 g/cm3 | Temp: 20 °C; Press: 760 Torr | (1) ACD |
| Molar Volume | 508.6±3.0 cm3/mol | Temp: 20 °C; Press: 760 Torr | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Property | Value | Condition | Source |
| Freely Rotatable Bonds | 13 | (1) ACD | |
| H Acceptors | 11 | (1) ACD | |
| H Donors | 3 | (1) ACD | |
| H Donor/Acceptor Sum | 14 | (1) ACD | |
| logP | 5.198±0.644 | Temp: 25 °C | (1) ACD |
| Molecular Weight | 663.72 |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Structure Related
| Property | Value |
Condition |
Source |
| Polar Surface Area | 136 A2 | (1) ACD | |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra available
1H NMR
13C NMR
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