N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-hydroxy-2-methylbenzamide

• ChemBase编号: 836959
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)CC(NC(=O)c2c(c(O)ccc2)C)C1)CC1CCCCC1
• Canonical SMILES: O=C1CC(CN1CC1CCCCC1)NC(=O)c1cccc(c1C)O
• InChI: InChI=1S/C19H26N2O3/c1-13-16(8-5-9-17(13)22)19(24)20-15-10-18(23)21(12-15)11-14-6-3-2-4-7-14/h5,8-9,14-15,22H,2-4,6-7,10-12H2,1H3,(H,20,24)
• InChIKey: NGHHBAZYXMSQGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-hydroxy-2-methylbenzamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-hydroxy-2-methylbenzamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-hydroxy-2-methylbenzamide

理论计算性质

Provided by Chembridge

• Log P: 2.79
• LOG S: -3.41
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 92.901 cm^3
• 极化性: 35.547432 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
• Acid pKa: 9.282548
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6152778
• LogD (pH = 7.4): 2.6097288
• Log P: 2.6153493