2-(2-methoxyphenyl)-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 605806
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)CC(NC(=O)Cc2c(OC)cccc2)C1)CCc1ccccc1
• Canonical SMILES: COc1ccccc1CC(=O)NC1CC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C21H24N2O3/c1-26-19-10-6-5-9-17(19)13-20(24)22-18-14-21(25)23(15-18)12-11-16-7-3-2-4-8-16/h2-10,18H,11-15H2,1H3,(H,22,24)
• InChIKey: RGXOXNWARKHKQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.43974
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1268382
• LogD (pH = 7.4): 2.1268382
• Log P: 2.1268382
• 摩尔折射率: 100.0161 cm^3
• 极化性: 38.856873 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.6
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6