methyl 9-(benzyloxy)-3-[(2,4-dimethoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 321828
• Molecular Formular: C27H30N2O6
• Molecular Mass: 478.5369
• Monoisotopic Mass: 478.21038669
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(cc(cc1)OC)OC)CC2)OCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccc2)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1OC)OC
• InChI: InChI=1S/C27H30N2O6/c1-32-21-10-9-20(23(15-21)33-2)17-28-12-11-22-26(27(31)34-3)24(16-25(30)29(22)14-13-28)35-18-19-7-5-4-6-8-19/h4-10,15-16H,11-14,17-18H2,1-3H3
• InChIKey: LKXHRUJJKWBNHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-(benzyloxy)-3-[(2,4-dimethoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 9-(benzyloxy)-3-[(2,4-dimethoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-(benzyloxy)-3-(2,4-dimethoxybenzyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.105348
• LogD (pH = 7.4): 2.496822
• Log P: 2.6545808
• Molar Refractivity: 134.4914 cm^3
• Polarizability: 51.151337 Å^3
• Polar Surface Area: 77.54 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.02
• LOG S: -3.33
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 6