3-(2,2-diethylcyclopropanecarbonyl)-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: 649254
• 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)(CC)CC)CC2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: CCC1(CC)CC1C(=O)N1CCc2n(CC1)c(=O)cc(c2C(=O)N(Cc1cscn1)C)OC
• InChI: InChI=1S/C24H32N4O4S/c1-5-24(6-2)12-17(24)22(30)27-8-7-18-21(19(32-4)11-20(29)28(18)10-9-27)23(31)26(3)13-16-14-33-15-25-16/h11,14-15,17H,5-10,12-13H2,1-4H3
• InChIKey: AZZIUXZKUIPSJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,2-diethylcyclopropanecarbonyl)-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-(2,2-diethylcyclopropanecarbonyl)-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-[(2,2-diethylcyclopropyl)carbonyl]-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): 0.7296438
• LogD (pH = 7.4): 0.7297893
• Log P: 0.72979116
• 摩尔折射率: 128.3812 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.06
• LOG S: -3.36
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 4