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

• ChemBase编号: 327244
• 分子式: C24H31N3O4S
• 平均质量: 457.58564
• 单一同位素质量: 457.20352749
• SMILES: C1(C(C1C(=O)N1CCc2c(c(cc(=O)n2CC1)OC)C(=O)NCc1cscc1)(C)C)(C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cscc1)CCN(CC2)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C24H31N3O4S/c1-23(2)20(24(23,3)4)22(30)26-8-6-16-19(21(29)25-13-15-7-11-32-14-15)17(31-5)12-18(28)27(16)10-9-26/h7,11-12,14,20H,6,8-10,13H2,1-5H3,(H,25,29)
• InChIKey: PIZFQZZJDYYADG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-oxo-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-7-oxo-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-7-oxo-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-N-(3-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.714699
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2442182
• LogD (pH = 7.4): 1.2442212
• Log P: 1.2442212
• 摩尔折射率: 125.7258 cm^3
• 极化性: 47.498047 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -5.0
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 4