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

• ChemBase编号: 562982
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CCC1CNC(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: O=C1CCC(N1C)CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C18H26N2O3/c1-18(2,23)10-9-13-5-4-6-14(11-13)17(22)19-12-15-7-8-16(21)20(15)3/h4-6,11,15,23H,7-10,12H2,1-3H3,(H,19,22)
• InChIKey: TUDMJOAQKSFEDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[(1-methyl-5-oxo-2-pyrrolidinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.874154
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2429026
• LogD (pH = 7.4): 1.2429029
• Log P: 1.2429029
• 摩尔折射率: 90.1178 cm^3
• 极化性: 34.44511 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: 0.5
• LOG S: -1.95
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6