2-(3,5-difluorophenyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine

• ChemBase编号: 679912
• 分子式: C14H9F2N3O
• 平均质量: 273.2375664
• 单一同位素质量: 273.07136836
• SMILES: n1c(onc1C)c1cc(c2cc(cc(c2)F)F)ncc1
• Canonical SMILES: Fc1cc(F)cc(c1)c1nccc(c1)c1onc(n1)C
• InChI: InChI=1S/C14H9F2N3O/c1-8-18-14(20-19-8)9-2-3-17-13(6-9)10-4-11(15)7-12(16)5-10/h2-7H,1H3
• InChIKey: LBDAJUNAPYODEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-difluorophenyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
• IUPAC传统名: 2-(3,5-difluorophenyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
• 别名: 2-(3,5-difluorophenyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4611812
• LogD (pH = 7.4): 3.4612205
• Log P: 3.461221
• 摩尔折射率: 79.4402 cm^3
• 极化性: 26.870344 Å^3
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.49
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 2