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

• ChemBase编号: 471109
• 分子式: C28H33N3O5
• 平均质量: 491.57872
• 单一同位素质量: 491.24202117
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(OCC)cccc1)CC2)OC)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCn2c(CC1)c(C(=O)NCc1ccccc1OC)c(cc2=O)OC
• InChI: InChI=1S/C28H33N3O5/c1-4-36-24-12-8-6-10-21(24)19-30-14-13-22-27(25(35-3)17-26(32)31(22)16-15-30)28(33)29-18-20-9-5-7-11-23(20)34-2/h5-12,17H,4,13-16,18-19H2,1-3H3,(H,29,33)
• InChIKey: INICMINHRQLRTG-UHFFFAOYSA-N

名称和登记号

名称

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

• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.81

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.853137
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.47771418
• LogD (pH = 7.4): 1.8840575
• Log P: 2.048895
• 摩尔折射率: 141.1898 cm^3
• 极化性: 53.43187 Å^3
• 极化表面积: 80.34 Å^2