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

• ChemBase编号: 585456
• 分子式: C24H32N4O4S
• 平均质量: 472.60028
• 单一同位素质量: 472.21442652
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)C1C(C1(C)C)(C)C)CC2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1cscn1)C)CCN(CC2)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C24H32N4O4S/c1-23(2)20(24(23,3)4)22(31)27-8-7-16-19(17(32-6)11-18(29)28(16)10-9-27)21(30)26(5)12-15-13-33-14-25-15/h11,13-14,20H,7-10,12H2,1-6H3
• InChIKey: WKPPKEGFNVXWLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-methyl-7-oxo-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-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-(2,2,3,3-tetramethylcyclopropanecarbonyl)-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-[(2,2,3,3-tetramethylcyclopropyl)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): 0.42757276
• LogD (pH = 7.4): 0.4277182
• Log P: 0.42772004
• 摩尔折射率: 128.2029 cm^3
• 极化性: 48.485035 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.7
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 4