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

• ChemBase编号: 403296
• 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)CC1CCCCC1)CC2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1ncsc1)C)CCN(CC2)C(=O)CC1CCCCC1
• InChI: InChI=1S/C24H32N4O4S/c1-26(14-18-15-33-16-25-18)24(31)23-19-8-9-27(21(29)12-17-6-4-3-5-7-17)10-11-28(19)22(30)13-20(23)32-2/h13,15-17H,3-12,14H2,1-2H3
• InChIKey: PVCOSQDVJGXGHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-cyclohexylacetyl)-9-methoxy-N-methyl-7-oxo-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: 3-(2-cyclohexylacetyl)-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(cyclohexylacetyl)-9-methoxy-N-methyl-7-oxo-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): 0.7757493
• LogD (pH = 7.4): 0.7758933
• Log P: 0.77589506
• 摩尔折射率: 128.5336 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.26
• LOG S: -3.49
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5