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

• ChemBase编号: 400621
• 分子式: C21H17N3O3
• 平均质量: 359.37798
• 单一同位素质量: 359.12699142
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(c2ccc(cc2)O)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)c1ccc(cc1)O
• InChI: InChI=1S/C21H17N3O3/c1-26-18-9-2-14(3-10-18)12-20-23-21(27-24-20)16-6-11-19(22-13-16)15-4-7-17(25)8-5-15/h2-11,13,25H,12H2,1H3
• InChIKey: BVVJBCGLGSMHKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.518396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.496183
• LogD (pH = 7.4): 4.4945607
• Log P: 4.4978623
• 摩尔折射率: 112.1734 cm^3
• 极化性: 40.2536 Å^3
• 极化表面积: 81.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.32
• 极化表面积: 81.27 Å^2
• 可自由旋转的化学键: 5