5-{3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-2-(pyridin-3-yl)pyridine

• ChemBase编号: 501634
• 分子式: C19H13ClN4O
• 平均质量: 348.78572
• 单一同位素质量: 348.07778874
• SMILES: n1c(onc1Cc1ccc(Cl)cc1)c1cnc(c2cnccc2)cc1
• Canonical SMILES: Clc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)c1cccnc1
• InChI: InChI=1S/C19H13ClN4O/c20-16-6-3-13(4-7-16)10-18-23-19(25-24-18)15-5-8-17(22-12-15)14-2-1-9-21-11-14/h1-9,11-12H,10H2
• InChIKey: JVXRFIYPOCNESF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-2-(pyridin-3-yl)pyridine
• IUPAC传统名: 5-{3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-2-(pyridin-3-yl)pyridine
• 别名: 5-[3-(4-chlorobenzyl)-1,2,4-oxadiazol-5-yl]-2,3'-bipyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.280572
• LogD (pH = 7.4): 4.303516
• Log P: 4.3038177
• 摩尔折射率: 106.3772 cm^3
• 极化性: 38.094894 Å^3
• 极化表面积: 64.7 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: 5
• 质子供体: 0
• Log P: 3.76
• LOG S: -4.95
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4