2-(3-chloro-4-hydroxyphenyl)-N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]acetamide

• ChemBase编号: 776095
• 分子式: C17H23ClN2O3
• 平均质量: 338.82912
• 单一同位素质量: 338.13972029
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1cc(c(cc1)O)Cl)CC(C)(C)C
• Canonical SMILES: O=C(Cc1ccc(c(c1)Cl)O)NC1CC(=O)N(C1)CC(C)(C)C
• InChI: InChI=1S/C17H23ClN2O3/c1-17(2,3)10-20-9-12(8-16(20)23)19-15(22)7-11-4-5-14(21)13(18)6-11/h4-6,12,21H,7-10H2,1-3H3,(H,19,22)
• InChIKey: BFXZDXPMZNIVDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]acetamide
• 别名: 2-(3-chloro-4-hydroxyphenyl)-N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 7.93326
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.192571
• LogD (pH = 7.4): 2.0834644
• Log P: 2.1941586
• 摩尔折射率: 89.1133 cm^3
• 极化性: 34.795895 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.23
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5