8-fluoro-N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]quinoline-2-carboxamide

• ChemBase编号: 611178
• 分子式: C21H18FN3O2
• 平均质量: 363.3849232
• 单一同位素质量: 363.13830505
• SMILES: N1(C(=O)CC(NC(=O)c2nc3c(F)cccc3cc2)C1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1CC(CC1=O)NC(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C21H18FN3O2/c1-13-4-2-6-16(10-13)25-12-15(11-19(25)26)23-21(27)18-9-8-14-5-3-7-17(22)20(14)24-18/h2-10,15H,11-12H2,1H3,(H,23,27)
• InChIKey: TWNHKOMTMAQCLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]quinoline-2-carboxamide
• 别名: 8-fluoro-N-[1-(3-methylphenyl)-5-oxo-3-pyrrolidinyl]-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.097247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1487966
• LogD (pH = 7.4): 3.1487966
• Log P: 3.1487966
• 摩尔折射率: 98.7184 cm^3
• 极化性: 38.629745 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.17
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3