N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-4-hydroxy-3-methylbenzamide

• ChemBase编号: 547586
• 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)c2cc(c(cc2)O)C)C1)CC1CCCCC1
• Canonical SMILES: O=C1CC(CN1CC1CCCCC1)NC(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C19H26N2O3/c1-13-9-15(7-8-17(13)22)19(24)20-16-10-18(23)21(12-16)11-14-5-3-2-4-6-14/h7-9,14,16,22H,2-6,10-12H2,1H3,(H,20,24)
• InChIKey: JEZPWSWESOORIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-4-hydroxy-3-methylbenzamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-4-hydroxy-3-methylbenzamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-4-hydroxy-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 8.841116
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6151521
• LogD (pH = 7.4): 2.5999947
• Log P: 2.6153493
• 摩尔折射率: 92.901 cm^3
• 极化性: 35.545998 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: 2.77
• LOG S: -3.4
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4