2-(2-methylphenyl)-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 574422
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: C1(=O)N(CC(C1)NC(=O)Cc1c(C)cccc1)CCCc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1C)NC1CC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C22H26N2O2/c1-17-8-5-6-12-19(17)14-21(25)23-20-15-22(26)24(16-20)13-7-11-18-9-3-2-4-10-18/h2-6,8-10,12,20H,7,11,13-16H2,1H3,(H,23,25)
• InChIKey: HQLVINPJJVAWGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylphenyl)-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(2-methylphenyl)-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide
• 别名: 2-(2-methylphenyl)-N-[5-oxo-1-(3-phenylpropyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.6852865
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2424996
• LogD (pH = 7.4): 3.2424996
• Log P: 3.2424996
• 摩尔折射率: 103.1951 cm^3
• 极化性: 39.953587 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.19
• LOG S: -4.39
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7