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

• ChemBase编号: 96697
• 分子式: C14H8ClF3N4O
• 平均质量: 340.6877296
• 单一同位素质量: 340.03387324
• SMILES: o1c(nnc1c1cccc(c1)C(F)(F)F)c1nc(nc(c1)C)Cl
• Canonical SMILES: Cc1nc(Cl)nc(c1)c1nnc(o1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H8ClF3N4O/c1-7-5-10(20-13(15)19-7)12-22-21-11(23-12)8-3-2-4-9(6-8)14(16,17)18/h2-6H,1H3
• InChIKey: KLKBVSJMFBBYNW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00275501
• PubChem SID: 162083346
• PubChem CID: 2781934

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.384335
• LogD (pH = 7.4): 3.384335
• Log P: 3.384335
• 摩尔折射率: 99.5429 cm^3
• 极化性: 29.179604 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