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

• ChemBase编号: 588334
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: N1(C(=O)CC(NC(=O)Cc2cc(ccc2)C)C1)CCc1ccccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CCc1ccccc1)Cc1cccc(c1)C
• InChI: InChI=1S/C21H24N2O2/c1-16-6-5-9-18(12-16)13-20(24)22-19-14-21(25)23(15-19)11-10-17-7-3-2-4-8-17/h2-9,12,19H,10-11,13-15H2,1H3,(H,22,24)
• InChIKey: AQEOANRCNATLKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.693569
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.797931
• LogD (pH = 7.4): 2.797931
• Log P: 2.797931
• 摩尔折射率: 98.5941 cm^3
• 极化性: 38.109364 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.14
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6