N-(1-ethyl-5-oxopyrrolidin-3-yl)-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 630084
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C1(=O)N(CC(C1)NC(=O)c1cc(CCC(O)(C)C)ccc1)CC
• Canonical SMILES: CCN1CC(CC1=O)NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C18H26N2O3/c1-4-20-12-15(11-16(20)21)19-17(22)14-7-5-6-13(10-14)8-9-18(2,3)23/h5-7,10,15,23H,4,8-9,11-12H2,1-3H3,(H,19,22)
• InChIKey: PSJLXWUHUAEHEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-3-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-(1-ethyl-5-oxo-3-pyrrolidinyl)-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.931516
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3110495
• LogD (pH = 7.4): 1.3110496
• Log P: 1.3110496
• 摩尔折射率: 90.1114 cm^3
• 极化性: 34.44508 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.35
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6