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

• ChemBase编号: 448160
• 分子式: C27H31N3O5
• 平均质量: 477.55214
• 单一同位素质量: 477.22637111
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(cc1)OC)OC)C(=O)NCc1cc(OC)ccc1
• Canonical SMILES: COc1ccc(cc1)CN1CCc2n(CC1)c(=O)cc(c2C(=O)NCc1cccc(c1)OC)OC
• InChI: InChI=1S/C27H31N3O5/c1-33-21-9-7-19(8-10-21)18-29-12-11-23-26(24(35-3)16-25(31)30(23)14-13-29)27(32)28-17-20-5-4-6-22(15-20)34-2/h4-10,15-16H,11-14,17-18H2,1-3H3,(H,28,32)
• InChIKey: OYXMFDNUFUOGHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-[(3-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-[(3-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-(3-methoxybenzyl)-3-(4-methoxybenzyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.12
• LOG S: -3.96
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6

JChem

• LogD (pH = 5.5): -0.045107882
• LogD (pH = 7.4): 1.4651678
• Log P: 1.6920869
• 摩尔折射率: 136.4412 cm^3
• 极化性: 51.59143 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.994533
• 质子受体: 6
• 质子供体: 1