N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-2,6-dimethylquinoline-4-carboxamide

• ChemBase编号: 764721
• 分子式: C22H20FN3O2
• 平均质量: 377.4115032
• 单一同位素质量: 377.15395512
• SMILES: N1(C(=O)CC(NC(=O)c2c3c(nc(c2)C)ccc(c3)C)C1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)N1CC(CC1=O)NC(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C22H20FN3O2/c1-13-3-8-20-18(9-13)19(10-14(2)24-20)22(28)25-16-11-21(27)26(12-16)17-6-4-15(23)5-7-17/h3-10,16H,11-12H2,1-2H3,(H,25,28)
• InChIKey: GACBAKUKPTUZHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-2,6-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-2,6-dimethylquinoline-4-carboxamide
• 别名: N-[1-(4-fluorophenyl)-5-oxo-3-pyrrolidinyl]-2,6-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.285277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.88877
• LogD (pH = 7.4): 2.894246
• Log P: 2.8943164
• 摩尔折射率: 103.6819 cm^3
• 极化性: 40.38169 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: 3.18
• LOG S: -4.67
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3