3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-phenoxypyridine

• ChemBase编号: 685800
• 分子式: C14H9F2N3O2
• 平均质量: 289.2369664
• 单一同位素质量: 289.06628298
• SMILES: n1c(onc1c1c(Oc2ccccc2)nccc1)C(F)F
• Canonical SMILES: FC(c1onc(n1)c1cccnc1Oc1ccccc1)F
• InChI: InChI=1S/C14H9F2N3O2/c15-11(16)14-18-12(19-21-14)10-7-4-8-17-13(10)20-9-5-2-1-3-6-9/h1-8,11H
• InChIKey: IHUTWWREEMVRSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-phenoxypyridine
• IUPAC传统名: 3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-phenoxypyridine
• 别名: 3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-phenoxypyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4844854
• LogD (pH = 7.4): 3.4844933
• Log P: 3.4844933
• 摩尔折射率: 81.0621 cm^3
• 极化性: 26.505621 Å^3
• 极化表面积: 61.04 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: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.95
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 4