3-[(4-chlorophenyl)methyl]-9-methoxy-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: 505789
• 分子式: C23H25ClN4O3S
• 平均质量: 472.9876
• 单一同位素质量: 472.13358936
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1ccc(Cl)cc1)C(=O)N(Cc1nccs1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nccs1)C)CCN(CC2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H25ClN4O3S/c1-26(15-20-25-8-12-32-20)23(30)22-18-7-9-27(14-16-3-5-17(24)6-4-16)10-11-28(18)21(29)13-19(22)31-2/h3-6,8,12-13H,7,9-11,14-15H2,1-2H3
• InChIKey: VFOBIXXCRBAABW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-chlorophenyl)methyl]-9-methoxy-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: 3-[(4-chlorophenyl)methyl]-9-methoxy-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: 3-(4-chlorobenzyl)-9-methoxy-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.27694878
• LogD (pH = 7.4): 1.4757174
• Log P: 1.5671093
• 摩尔折射率: 127.7517 cm^3
• 极化性: 48.082085 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.08
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5