2-(4-methylphenoxy)-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 431153
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)CC(C1)NC(=O)COc1ccc(cc1)C)CCc1ccccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CCc1ccccc1)COc1ccc(cc1)C
• InChI: InChI=1S/C21H24N2O3/c1-16-7-9-19(10-8-16)26-15-20(24)22-18-13-21(25)23(14-18)12-11-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3,(H,22,24)
• InChIKey: RJAFCWQNAWPBIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylphenoxy)-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(4-methylphenoxy)-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide
• 别名: 2-(4-methylphenoxy)-N-[5-oxo-1-(2-phenylethyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.93729
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4804947
• LogD (pH = 7.4): 2.4804945
• Log P: 2.4804947
• 摩尔折射率: 99.8343 cm^3
• 极化性: 38.782257 Å^3
• 极化表面积: 58.64 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 4.08
• LOG S: -3.52
• 极化表面积: 58.64 Å^2