N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(quinolin-5-ylmethyl)acetamide

• ChemBase编号: 381080
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)CN1CC(CC1=O)c1ccccc1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C23H23N3O2/c1-25(14-18-9-5-11-21-20(18)10-6-12-24-21)23(28)16-26-15-19(13-22(26)27)17-7-3-2-4-8-17/h2-12,19H,13-16H2,1H3
• InChIKey: JZELPLPTYPOHOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(quinolin-5-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(quinolin-5-ylmethyl)acetamide
• 别名: N-methyl-2-(2-oxo-4-phenyl-1-pyrrolidinyl)-N-(5-quinolinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.464783
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1252792
• LogD (pH = 7.4): 2.1431313
• Log P: 2.1433642
• 摩尔折射率: 107.9553 cm^3
• 极化性: 42.97507 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.83
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5