2,6-dichloro-4-{3-[4-(trifluoromethyl)pyridin-3-yl]-1,2,4-oxadiazol-5-yl}pyridine

• ChemBase编号: 96106
• 分子式: C13H5Cl2F3N4O
• 平均质量: 361.1062096
• 单一同位素质量: 359.97925082
• SMILES: n1c(c2cc(nc(c2)Cl)Cl)onc1c1cnccc1C(F)(F)F
• Canonical SMILES: Clc1nc(Cl)cc(c1)c1onc(n1)c1cnccc1C(F)(F)F
• InChI: InChI=1S/C13H5Cl2F3N4O/c14-9-3-6(4-10(15)20-9)12-21-11(22-23-12)7-5-19-2-1-8(7)13(16,17)18/h1-5H
• InChIKey: RJXVHGOFDJSROK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dichloro-4-{3-[4-(trifluoromethyl)pyridin-3-yl]-1,2,4-oxadiazol-5-yl}pyridine
• IUPAC传统名: 2,6-dichloro-4-{3-[4-(trifluoromethyl)pyridin-3-yl]-1,2,4-oxadiazol-5-yl}pyridine
• 别名: 5-(2,6-dichloro-4-pyridyl)-3-[4-(trifluoromethyl)-3-pyridyl]-1,2,4-oxadiazole

登记号

• MDL号: MFCD00111544
• PubChem SID: 162082755
• PubChem CID: 2780975

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.322852
• LogD (pH = 7.4): 4.3262405
• Log P: 4.326284
• 摩尔折射率: 100.5789 cm^3
• 极化性: 29.416424 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true