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

• ChemBase编号: 616606
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CCC1)CCNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C1CCCN1CCNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C18H26N2O3/c1-18(2,23)9-8-14-5-3-6-15(13-14)17(22)19-10-12-20-11-4-7-16(20)21/h3,5-6,13,23H,4,7-12H2,1-2H3,(H,19,22)
• InChIKey: GZWVNPFSVNQNDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.876874
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1831355
• LogD (pH = 7.4): 1.1831357
• Log P: 1.1831357
• 摩尔折射率: 90.4476 cm^3
• 极化性: 34.445114 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7