[3-methyl-5-(trifluoromethyl)-1,2-oxazol-4-yl]({[5-(trifluoromethyl)pyridin-2-yl]sulfanyl})methanone

• ChemBase编号: 96422
• 分子式: C12H6F6N2O2S
• 平均质量: 356.2436592
• 单一同位素质量: 356.00541776
• SMILES: o1c(c(C(=O)Sc2ncc(cc2)C(F)(F)F)c(n1)C)C(F)(F)F
• Canonical SMILES: O=C(c1c(C)noc1C(F)(F)F)Sc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C12H6F6N2O2S/c1-5-8(9(22-20-5)12(16,17)18)10(21)23-7-3-2-6(4-19-7)11(13,14)15/h2-4H,1H3
• InChIKey: PPFARRACBZZCQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-methyl-5-(trifluoromethyl)-1,2-oxazol-4-yl]({[5-(trifluoromethyl)pyridin-2-yl]sulfanyl})methanone
• IUPAC传统名: [3-methyl-5-(trifluoromethyl)-1,2-oxazol-4-yl]({[5-(trifluoromethyl)pyridin-2-yl]sulfanyl})methanone
• 别名: 5-(trifluoromethyl)-2-pyridyl 3-methyl-5-(trifluoromethyl)isoxazole-4-carbothioate

登记号

• MDL号: MFCD00113872
• PubChem SID: 162083071
• PubChem CID: 2781478

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6556137
• LogD (pH = 7.4): 3.657609
• Log P: 3.6576345
• 摩尔折射率: 70.3192 cm^3
• 极化性: 24.712719 Å^3
• 极化表面积: 55.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true