2-hydroxy-4-methyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]benzamide

• ChemBase编号: 698199
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: N1(C(=O)CC(NC(=O)c2c(cc(cc2)C)O)C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)NC1CN(C(=O)C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C23H22N2O3/c1-15-9-10-20(21(26)11-15)23(28)24-18-12-22(27)25(14-18)13-17-7-4-6-16-5-2-3-8-19(16)17/h2-11,18,26H,12-14H2,1H3,(H,24,28)
• InChIKey: DCRNLPKCXPAHMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-methyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]benzamide
• IUPAC传统名: 2-hydroxy-4-methyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]benzamide
• 别名: 2-hydroxy-4-methyl-N-[1-(1-naphthylmethyl)-5-oxopyrrolidin-3-yl]benzamide

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): 3.8643198
• LogD (pH = 7.4): 3.8129876
• Log P: 3.8650157
• 摩尔折射率: 108.2188 cm^3
• 极化性: 42.319263 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.82
• LOG S: -4.61
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4