N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-hydroxy-4-methylbenzamide

• ChemBase编号: 474667
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: N1(C(=O)CC(NC(=O)c2c(cc(cc2)C)O)C1)C1Cc2c(C1)cccc2
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)NC1CC(=O)N(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H22N2O3/c1-13-6-7-18(19(24)8-13)21(26)22-16-11-20(25)23(12-16)17-9-14-4-2-3-5-15(14)10-17/h2-8,16-17,24H,9-12H2,1H3,(H,22,26)
• InChIKey: BIOPBTUEXQUGHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-hydroxy-4-methylbenzamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-hydroxy-4-methylbenzamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-hydroxy-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 8.291808
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2631598
• LogD (pH = 7.4): 3.2118278
• Log P: 3.263856
• 摩尔折射率: 99.5034 cm^3
• 极化性: 37.76498 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.2
• LOG S: -3.91
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3