2-{4-[5-(2,6-dimethylpyrimidin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl}ethan-1-ol

• ChemBase编号: 588544
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: n1c(onc1c1ccc(cc1)CCO)c1nc(nc(c1)C)C
• Canonical SMILES: OCCc1ccc(cc1)c1noc(n1)c1cc(C)nc(n1)C
• InChI: InChI=1S/C16H16N4O2/c1-10-9-14(18-11(2)17-10)16-19-15(20-22-16)13-5-3-12(4-6-13)7-8-21/h3-6,9,21H,7-8H2,1-2H3
• InChIKey: JHCCAPRJNVHFET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-(2,6-dimethylpyrimidin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl}ethan-1-ol
• IUPAC传统名: 2-{4-[5-(2,6-dimethylpyrimidin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl}ethanol
• 别名: 2-{4-[5-(2,6-dimethyl-4-pyrimidinyl)-1,2,4-oxadiazol-3-yl]phenyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.822855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.888085
• LogD (pH = 7.4): 2.888097
• Log P: 2.8880973
• 摩尔折射率: 104.2659 cm^3
• 极化性: 31.973171 Å^3
• 极化表面积: 84.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.82
• 极化表面积: 84.93 Å^2
• 可自由旋转的化学键: 4