1-{2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 574391
• 分子式: C14H14ClN3O2
• 平均质量: 291.73286
• 单一同位素质量: 291.07745438
• SMILES: n1c(onc1CCN1C(=O)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1onc(n1)CCN1CCCC1=O
• InChI: InChI=1S/C14H14ClN3O2/c15-11-5-3-10(4-6-11)14-16-12(17-20-14)7-9-18-8-1-2-13(18)19/h3-6H,1-2,7-9H2
• InChIKey: WTMIMMONFNLULF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl}pyrrolidin-2-one
• 别名: 1-{2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4964385
• LogD (pH = 7.4): 2.4964385
• Log P: 2.4964385
• 摩尔折射率: 86.4998 cm^3
• 极化性: 29.151825 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.73
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4