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

• ChemBase编号: 449753
• 分子式: C22H19N3O2
• 平均质量: 357.40516
• 单一同位素质量: 357.14772686
• SMILES: n1c(onc1CCc1ccccc1)c1cnc(c2c(CO)cccc2)cc1
• Canonical SMILES: OCc1ccccc1c1ccc(cn1)c1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C22H19N3O2/c26-15-18-8-4-5-9-19(18)20-12-11-17(14-23-20)22-24-21(25-27-22)13-10-16-6-2-1-3-7-16/h1-9,11-12,14,26H,10,13,15H2
• InChIKey: VAGJMEYUUGGVFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 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

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.085692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.632287
• LogD (pH = 7.4): 4.632798
• Log P: 4.6328044
• 摩尔折射率: 115.1462 cm^3
• 极化性: 41.38706 Å^3
• 极化表面积: 72.04 Å^2
• 可自由旋转的化学键: 6