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

• ChemBase编号: 672738
• 分子式: C22H19N3O2
• 平均质量: 357.40516
• 单一同位素质量: 357.14772686
• SMILES: n1c(onc1CCc1ccccc1)c1cnc(c2cc(CO)ccc2)cc1
• Canonical SMILES: OCc1cccc(c1)c1ccc(cn1)c1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C22H19N3O2/c26-15-17-7-4-8-18(13-17)20-11-10-19(14-23-20)22-24-21(25-27-22)12-9-16-5-2-1-3-6-16/h1-8,10-11,13-14,26H,9,12,15H2
• InChIKey: GNCNFVGBHYCTTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.905548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.631596
• LogD (pH = 7.4): 4.632789
• Log P: 4.6328044
• 摩尔折射率: 115.1462 cm^3
• 极化性: 41.385647 Å^3
• 极化表面积: 72.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.96
• 极化表面积: 72.04 Å^2
• 可自由旋转的化学键: 6