4-[3-(5-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopropylpyrrolidin-2-one

• ChemBase编号: 678178
• 分子式: C16H16ClN3O2
• 平均质量: 317.77014
• 单一同位素质量: 317.09310445
• SMILES: n1c(noc1C1CN(C(=O)C1)C1CC1)c1c(ccc(c1)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)c1noc(n1)C1CC(=O)N(C1)C1CC1)C
• InChI: InChI=1S/C16H16ClN3O2/c1-9-2-3-11(17)7-13(9)15-18-16(22-19-15)10-6-14(21)20(8-10)12-4-5-12/h2-3,7,10,12H,4-6,8H2,1H3
• InChIKey: QXUOLNYSJRGNMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(5-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopropylpyrrolidin-2-one
• IUPAC传统名: 4-[3-(5-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopropylpyrrolidin-2-one
• 别名: 4-[3-(5-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopropyl-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1256976
• LogD (pH = 7.4): 3.1256976
• Log P: 3.1256976
• 摩尔折射率: 94.1799 cm^3
• 极化性: 32.01836 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.57
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3