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

• ChemBase编号: 534233
• 分子式: C16H15N3O2
• 平均质量: 281.3092
• 单一同位素质量: 281.11642674
• SMILES: n1c(noc1CCc1cnccc1)c1cc(CO)ccc1
• Canonical SMILES: OCc1cccc(c1)c1noc(n1)CCc1cccnc1
• InChI: InChI=1S/C16H15N3O2/c20-11-13-3-1-5-14(9-13)16-18-15(21-19-16)7-6-12-4-2-8-17-10-12/h1-5,8-10,20H,6-7,11H2
• InChIKey: XAAJLBMAAUMOBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.815305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.323455
• LogD (pH = 7.4): 2.5837114
• Log P: 2.588737
• 摩尔折射率: 90.5078 cm^3
• 极化性: 30.389 Å^3
• 极化表面积: 72.04 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: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -1.04
• 极化表面积: 72.04 Å^2
• 可自由旋转的化学键: 5