2-(3-chlorophenyl)-2-hydroxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide

• ChemBase编号: 668595
• 分子式: C14H17ClN2O3
• 平均质量: 296.74938
• 单一同位素质量: 296.09277009
• SMILES: N1(C(=O)CCC1)CCNC(=O)C(c1cc(Cl)ccc1)O
• Canonical SMILES: O=C(C(c1cccc(c1)Cl)O)NCCN1CCCC1=O
• InChI: InChI=1S/C14H17ClN2O3/c15-11-4-1-3-10(9-11)13(19)14(20)16-6-8-17-7-2-5-12(17)18/h1,3-4,9,13,19H,2,5-8H2,(H,16,20)
• InChIKey: IDVXZGZLDYBCDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-2-hydroxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(3-chlorophenyl)-2-hydroxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide
• 别名: 2-(3-chlorophenyl)-2-hydroxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.370969
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3891555
• LogD (pH = 7.4): 0.38915098
• Log P: 0.3891556
• 摩尔折射率: 75.4131 cm^3
• 极化性: 29.292376 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: 0.68
• LOG S: -1.95
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5