2-hydroxy-N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}acetamide

• ChemBase编号: 758414
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: N1(C(=O)CC(C1)NC(=O)CO)CCc1ccc(cc1)OC
• Canonical SMILES: OCC(=O)NC1CN(C(=O)C1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C15H20N2O4/c1-21-13-4-2-11(3-5-13)6-7-17-9-12(8-15(17)20)16-14(19)10-18/h2-5,12,18H,6-10H2,1H3,(H,16,19)
• InChIKey: ZPZFBBWGKQOBJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}acetamide
• IUPAC传统名: 2-hydroxy-N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}acetamide
• 别名: 2-hydroxy-N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.329971
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5247496
• LogD (pH = 7.4): -0.52475005
• Log P: -0.5247496
• 摩尔折射率: 76.9964 cm^3
• 极化性: 29.925941 Å^3
• 极化表面积: 78.87 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: 4
• 质子供体: 2
• Log P: -0.05
• LOG S: -2.6
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6