5-{[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl}-3-(thiophen-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 404648
• 分子式: C17H16ClN3OS
• 平均质量: 345.84644
• 单一同位素质量: 345.07026083
• SMILES: c1(nc(on1)CN1CC(c2c(Cl)cccc2)CC1)c1sccc1
• Canonical SMILES: Clc1ccccc1C1CCN(C1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C17H16ClN3OS/c18-14-5-2-1-4-13(14)12-7-8-21(10-12)11-16-19-17(20-22-16)15-6-3-9-23-15/h1-6,9,12H,7-8,10-11H2
• InChIKey: VKHGZASQUGBVCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl}-3-(thiophen-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl}-3-(thiophen-2-yl)-1,2,4-oxadiazole
• 别名: 5-{[3-(2-chlorophenyl)-1-pyrrolidinyl]methyl}-3-(2-thienyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5552332
• LogD (pH = 7.4): 4.1065927
• Log P: 4.364283
• 摩尔折射率: 103.7572 cm^3
• 极化性: 35.78603 Å^3
• 极化表面积: 42.16 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: 4.23
• LOG S: -3.94
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4