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

• ChemBase编号: 393305
• 分子式: C23H21F2N3O4S
• 平均质量: 473.4923464
• 单一同位素质量: 473.12208361
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(c(F)ccc1)F)CC2)OC)C(=O)NCc1cscc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cscc1)CCN(CC2)C(=O)c1cccc(c1F)F
• InChI: InChI=1S/C23H21F2N3O4S/c1-32-18-11-19(29)28-9-8-27(23(31)15-3-2-4-16(24)21(15)25)7-5-17(28)20(18)22(30)26-12-14-6-10-33-13-14/h2-4,6,10-11,13H,5,7-9,12H2,1H3,(H,26,30)
• InChIKey: XFYPHYVYZFKTBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-difluorobenzoyl)-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-(2,3-difluorobenzoyl)-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(2,3-difluorobenzoyl)-9-methoxy-7-oxo-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: 13.833635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4298701
• LogD (pH = 7.4): 1.4298707
• Log P: 1.429871
• 摩尔折射率: 121.3825 cm^3
• 极化性: 44.198 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: 2.0
• LOG S: -5.91
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 4