3-(2-methylphenyl)-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]propanamide

• ChemBase编号: 656066
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1c(C)cccc1)CCc1ccccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CCc1ccccc1)CCc1ccccc1C
• InChI: InChI=1S/C22H26N2O2/c1-17-7-5-6-10-19(17)11-12-21(25)23-20-15-22(26)24(16-20)14-13-18-8-3-2-4-9-18/h2-10,20H,11-16H2,1H3,(H,23,25)
• InChIKey: JIHMQBGPTIGXON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.808811
• 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: 39.954575 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: 2.95
• LOG S: -4.28
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7