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

• ChemBase编号: 449979
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2ccc(cc2)OC)c(cc(cc1)C)O
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1ccc(cc1O)C
• InChI: InChI=1S/C21H24N2O4/c1-14-3-8-18(19(24)11-14)21(26)22-16-12-20(25)23(13-16)10-9-15-4-6-17(27-2)7-5-15/h3-8,11,16,24H,9-10,12-13H2,1-2H3,(H,22,26)
• InChIKey: FXYSIDVUNAZIIX-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}-4-methylbenzamide
• IUPAC传统名: 2-hydroxy-N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-methylbenzamide
• 别名: 2-hydroxy-N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-methylbenzamide

理论计算性质

JChem

• 极化性: 39.18008 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
• Acid pKa: 8.291808
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.005833
• LogD (pH = 7.4): 2.954501
• Log P: 3.006529
• 摩尔折射率: 102.9868 cm^3

Provided by Chembridge

• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 2.99
• LOG S: -3.86