6-ethyl-2-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)quinoline-4-carboxamide

• ChemBase编号: 747293
• 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)CC)C1)c1ccccc1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NC1CC(=O)N(C1)c1ccccc1
• InChI: InChI=1S/C23H23N3O2/c1-3-16-9-10-21-19(12-16)20(11-15(2)24-21)23(28)25-17-13-22(27)26(14-17)18-7-5-4-6-8-18/h4-12,17H,3,13-14H2,1-2H3,(H,25,28)
• InChIKey: APXMMQCQBUBSCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-2-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)quinoline-4-carboxamide
• 别名: 6-ethyl-2-methyl-N-(5-oxo-1-phenyl-3-pyrrolidinyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.27009
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1907969
• LogD (pH = 7.4): 3.196115
• Log P: 3.1961832
• 摩尔折射率: 108.0665 cm^3
• 极化性: 42.58869 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.84
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4