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

• ChemBase编号: 726900
• 分子式: C20H14ClN3O2
• 平均质量: 363.79706
• 单一同位素质量: 363.07745438
• SMILES: n1c(onc1Cc1ccc(Cl)cc1)c1cnc(c2cc(O)ccc2)cc1
• Canonical SMILES: Clc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)c1cccc(c1)O
• InChI: InChI=1S/C20H14ClN3O2/c21-16-7-4-13(5-8-16)10-19-23-20(26-24-19)15-6-9-18(22-12-15)14-2-1-3-17(25)11-14/h1-9,11-12,25H,10H2
• InChIKey: UPKUGOVHYJTFRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.616733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.2570686
• LogD (pH = 7.4): 5.2555037
• Log P: 5.2581344
• 摩尔折射率: 110.515 cm^3
• 极化性: 39.59154 Å^3
• 极化表面积: 72.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.31
• LOG S: -4.95
• 极化表面积: 72.04 Å^2
• 可自由旋转的化学键: 4