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

• ChemBase编号: 488754
• 分子式: C26H28N4O4S
• 平均质量: 492.58992
• 单一同位素质量: 492.1831264
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)C1(CC1)c1ccccc1)CC2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1ncsc1)C)CCN(CC2)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C26H28N4O4S/c1-28(15-19-16-35-17-27-19)24(32)23-20-8-11-29(12-13-30(20)22(31)14-21(23)34-2)25(33)26(9-10-26)18-6-4-3-5-7-18/h3-7,14,16-17H,8-13,15H2,1-2H3
• InChIKey: XJCUAWBFMSYWQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-methyl-7-oxo-3-(1-phenylcyclopropanecarbonyl)-N-(1,3-thiazol-4-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-methyl-7-oxo-3-(1-phenylcyclopropanecarbonyl)-N-(1,3-thiazol-4-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-methyl-7-oxo-3-[(1-phenylcyclopropyl)carbonyl]-N-(1,3-thiazol-4-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): 0.9432608
• LogD (pH = 7.4): 0.943404
• Log P: 0.94340587
• 摩尔折射率: 134.7515 cm^3
• 极化性: 50.690926 Å^3
• 极化表面积: 83.05 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: 2.37
• LOG S: -3.14
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5