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

• ChemBase编号: 96662
• 分子式: C14H6Cl2F3N3O2
• 平均质量: 376.1175496
• 单一同位素质量: 374.97891647
• SMILES: o1c(nnc1c1ccc(cc1)OC(F)(F)F)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)cc(c1)c1nnc(o1)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C14H6Cl2F3N3O2/c15-10-5-8(6-11(16)20-10)13-22-21-12(23-13)7-1-3-9(4-2-7)24-14(17,18)19/h1-6H
• InChIKey: YXKCCBADOMXEMI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00110849
• PubChem SID: 162083311
• PubChem CID: 2781881

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.866109
• LogD (pH = 7.4): 4.866109
• Log P: 4.866109
• 摩尔折射率: 99.8324 cm^3
• 极化性: 30.984987 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