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

• ChemBase编号: 679385
• 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(c(O)ccc2)C)C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C1CC(CN1Cc1cccc2c1cccc2)NC(=O)c1cccc(c1C)O
• InChI: InChI=1S/C23H22N2O3/c1-15-19(10-5-11-21(15)26)23(28)24-18-12-22(27)25(14-18)13-17-8-4-7-16-6-2-3-9-20(16)17/h2-11,18,26H,12-14H2,1H3,(H,24,28)
• InChIKey: XLISYNNQQXVSQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.282548
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2149444
• LogD (pH = 7.4): 3.2093954
• Log P: 3.215016
• 摩尔折射率: 108.2188 cm^3
• 极化性: 42.31896 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: 3.13
• LOG S: -4.02
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4