9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-3-(2-phenylpropyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 381954
• Molecular Formular: C28H33N3O4
• Molecular Mass: 475.57932
• Monoisotopic Mass: 475.24710655
• SMILES: c12c(c(cc(=O)n1CCN(CC(c1ccccc1)C)CC2)OC)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccccc1OC)CCN(CC2)CC(c1ccccc1)C
• InChI: InChI=1S/C28H33N3O4/c1-20(21-9-5-4-6-10-21)19-30-14-13-23-27(25(35-3)17-26(32)31(23)16-15-30)28(33)29-18-22-11-7-8-12-24(22)34-2/h4-12,17,20H,13-16,18-19H2,1-3H3,(H,29,33)
• InChIKey: BAHXTAVFWGVGLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-3-(2-phenylpropyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-3-(2-phenylpropyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 9-methoxy-N-(2-methoxybenzyl)-7-oxo-3-(2-phenylpropyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.091884
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.12891524
• LogD (pH = 7.4): 1.6452094
• Log P: 2.5033922
• Molar Refractivity: 139.2046 cm^3
• Polarizability: 52.678986 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.65
• LOG S: -5.14
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 6