3-{[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}pyridine

• ChemBase编号: 688457
• 分子式: C14H9F2N3O
• 平均质量: 273.2375664
• 单一同位素质量: 273.07136836
• SMILES: n1c(noc1Cc1cnccc1)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1noc(n1)Cc1cccnc1
• InChI: InChI=1S/C14H9F2N3O/c15-11-4-3-10(7-12(11)16)14-18-13(20-19-14)6-9-2-1-5-17-8-9/h1-5,7-8H,6H2
• InChIKey: MFAUCSYXVIENGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0844395
• LogD (pH = 7.4): 3.2211308
• Log P: 3.223271
• 摩尔折射率: 79.5237 cm^3
• 极化性: 25.566944 Å^3
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -1.73
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 3