2-hydroxy-3-methoxy-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]benzamide

• ChemBase编号: 401284
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2ccccc2)c(c(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1O)C(=O)NC1CC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C20H22N2O4/c1-26-17-9-5-8-16(19(17)24)20(25)21-15-12-18(23)22(13-15)11-10-14-6-3-2-4-7-14/h2-9,15,24H,10-13H2,1H3,(H,21,25)
• InChIKey: CTRJQWIAMDIFGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.72951
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4928536
• LogD (pH = 7.4): 2.473395
• Log P: 2.4931076
• 摩尔折射率: 97.9456 cm^3
• 极化性: 37.420334 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: 2.04
• LOG S: -3.53
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6