2-chloro-4-methyl-6-{5-[2-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl}pyrimidine

• ChemBase编号: 96698
• 分子式: C14H8ClF3N4O2
• 平均质量: 356.6871296
• 单一同位素质量: 356.02878786
• SMILES: o1c(nnc1c1ccccc1OC(F)(F)F)c1nc(nc(c1)C)Cl
• Canonical SMILES: Cc1nc(Cl)nc(c1)c1nnc(o1)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C14H8ClF3N4O2/c1-7-6-9(20-13(15)19-7)12-22-21-11(23-12)8-4-2-3-5-10(8)24-14(16,17)18/h2-6H,1H3
• InChIKey: SLQBFNIVXDPWDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-methyl-6-{5-[2-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl}pyrimidine
• IUPAC传统名: 2-chloro-4-methyl-6-{5-[2-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl}pyrimidine
• 别名: 2-(2-chloro-6-methylpyrimidin-4-yl)-5-[2-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole

登记号

• MDL号: MFCD00221378
• PubChem SID: 162083347
• PubChem CID: 2781935

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.937598
• LogD (pH = 7.4): 3.937598
• Log P: 3.937598
• 摩尔折射率: 96.6395 cm^3
• 极化性: 29.958788 Å^3
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true