3-[(2,6-dimethoxyphenyl)methyl]-9-methoxy-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 322201
• 分子式: C26H31N3O5S
• 平均质量: 497.60644
• 单一同位素质量: 497.19844211
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(OC)cccc1OC)CC2)C(=O)N(Cc1cscc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1ccsc1)C)CCN(CC2)Cc1c(OC)cccc1OC
• InChI: InChI=1S/C26H31N3O5S/c1-27(15-18-9-13-35-17-18)26(31)25-20-8-10-28(11-12-29(20)24(30)14-23(25)34-4)16-19-21(32-2)6-5-7-22(19)33-3/h5-7,9,13-14,17H,8,10-12,15-16H2,1-4H3
• InChIKey: OBGVHCLLZQSKTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,6-dimethoxyphenyl)methyl]-9-methoxy-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[(2,6-dimethoxyphenyl)methyl]-9-methoxy-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(2,6-dimethoxybenzyl)-9-methoxy-N-methyl-7-oxo-N-(3-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.48013228
• LogD (pH = 7.4): 1.618692
• Log P: 1.6962049
• 摩尔折射率: 138.4437 cm^3
• 极化性: 52.106724 Å^3
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.87
• LOG S: -2.7
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 5