2,6-dimethyl-N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]quinoline-4-carboxamide

• ChemBase编号: 435350
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: N1(C(=O)CC(NC(=O)c2c3c(nc(c2)C)ccc(c3)C)C1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(CC1=O)NC(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C23H23N3O2/c1-14-4-7-18(8-5-14)26-13-17(12-22(26)27)25-23(28)20-11-16(3)24-21-9-6-15(2)10-19(20)21/h4-11,17H,12-13H2,1-3H3,(H,25,28)
• InChIKey: BEUGRCZGKXPFDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]quinoline-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]quinoline-4-carboxamide
• 别名: 2,6-dimethyl-N-[1-(4-methylphenyl)-5-oxo-3-pyrrolidinyl]-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): 3.2594895
• LogD (pH = 7.4): 3.2649655
• Log P: 3.2650359
• 摩尔折射率: 108.5067 cm^3
• 极化性: 42.510178 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: 3.35
• LOG S: -4.78
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3