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

• ChemBase编号: 456798
• 分子式: C26H32N4O4S
• 平均质量: 496.62168
• 单一同位素质量: 496.21442652
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(c(c(cc1)OC)C)C)CC2)C(=O)N(Cc1nccs1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nccs1)C)CCN(CC2)Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C26H32N4O4S/c1-17-18(2)21(33-4)7-6-19(17)15-29-10-8-20-25(22(34-5)14-24(31)30(20)12-11-29)26(32)28(3)16-23-27-9-13-35-23/h6-7,9,13-14H,8,10-12,15-16H2,1-5H3
• InChIKey: AQAMUCWXLFFECS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-[(4-methoxy-2,3-dimethylphenyl)methyl]-N-methyl-7-oxo-N-(1,3-thiazol-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-3-[(4-methoxy-2,3-dimethylphenyl)methyl]-N-methyl-7-oxo-N-(1,3-thiazol-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-3-(4-methoxy-2,3-dimethylbenzyl)-N-methyl-7-oxo-N-(1,3-thiazol-2-ylmethyl)-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): -0.27561143
• LogD (pH = 7.4): 1.4063019
• Log P: 1.8322363
• 摩尔折射率: 139.4925 cm^3
• 极化性: 52.24316 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.15
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5