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

• ChemBase编号: 687204
• 分子式: C21H17N3O3
• 平均质量: 359.37798
• 单一同位素质量: 359.12699142
• SMILES: n1c(onc1c1ccc(cc1)OC)c1cnc(c2c(CO)cccc2)cc1
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1ccc(nc1)c1ccccc1CO
• InChI: InChI=1S/C21H17N3O3/c1-26-17-9-6-14(7-10-17)20-23-21(27-24-20)15-8-11-19(22-12-15)18-5-3-2-4-16(18)13-25/h2-12,25H,13H2,1H3
• InChIKey: DWDVFSJUHYERBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.085671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0531893
• LogD (pH = 7.4): 4.053697
• Log P: 4.0537033
• 摩尔折射率: 123.0732 cm^3
• 极化性: 41.049534 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: 3.85
• LOG S: -5.11
• 极化表面积: 81.27 Å^2
• 可自由旋转的化学键: 5