3-[2-(2-fluorophenyl)acetyl]-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: 397297
• 分子式: C24H24FN3O4S
• 平均质量: 469.5284632
• 单一同位素质量: 469.14715548
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1c(F)cccc1)CC2)OC)C(=O)NCc1cscc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CCN(CC2)C(=O)Cc1ccccc1F
• InChI: InChI=1S/C24H24FN3O4S/c1-32-20-13-22(30)28-10-9-27(21(29)12-17-4-2-3-5-18(17)25)8-6-19(28)23(20)24(31)26-14-16-7-11-33-15-16/h2-5,7,11,13,15H,6,8-10,12,14H2,1H3,(H,26,31)
• InChIKey: JRIQGLPBZVEIKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-fluorophenyl)acetyl]-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-(2-fluorophenyl)acetyl]-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-fluorophenyl)acetyl]-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: 14.506476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2673336
• LogD (pH = 7.4): 1.2673343
• Log P: 1.2673343
• 摩尔折射率: 125.2175 cm^3
• 极化性: 46.473217 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -5.31
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5