3-(2-fluorobenzoyl)-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: 325066
• 分子式: C23H22FN3O4S
• 平均质量: 455.5018832
• 单一同位素质量: 455.13150542
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(F)cccc1)CC2)OC)C(=O)NCc1cscc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CCN(CC2)C(=O)c1ccccc1F
• InChI: InChI=1S/C23H22FN3O4S/c1-31-19-12-20(28)27-10-9-26(23(30)16-4-2-3-5-17(16)24)8-6-18(27)21(19)22(29)25-13-15-7-11-32-14-15/h2-5,7,11-12,14H,6,8-10,13H2,1H3,(H,25,29)
• InChIKey: GJFVUDBJHXQGDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorobenzoyl)-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-fluorobenzoyl)-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-fluorobenzoyl)-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: 14.194242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2871681
• LogD (pH = 7.4): 1.2871689
• Log P: 1.287169
• 摩尔折射率: 121.1661 cm^3
• 极化性: 44.439167 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: 1.9
• LOG S: -5.59
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 4