3-[3,5-bis(trifluoromethyl)phenyl]-5-(1-chloro-2-methylpropan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 96628
• 分子式: C14H11ClF6N2O
• 平均质量: 372.6933592
• 单一同位素质量: 372.04640998
• SMILES: n1c(onc1c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCl)(C)C
• Canonical SMILES: ClCC(c1onc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(C)C
• InChI: InChI=1S/C14H11ClF6N2O/c1-12(2,6-15)11-22-10(23-24-11)7-3-8(13(16,17)18)5-9(4-7)14(19,20)21/h3-5H,6H2,1-2H3
• InChIKey: XWEXWCICFQYLST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3,5-bis(trifluoromethyl)phenyl]-5-(1-chloro-2-methylpropan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-[3,5-bis(trifluoromethyl)phenyl]-5-(1-chloro-2-methylpropan-2-yl)-1,2,4-oxadiazole
• 别名: 3-[3,5-bis(trifluoromethyl)phenyl]-5-(2-chloro-1,1-dimethylethyl)-1,2,4-oxadiazole

登记号

• MDL号: MFCD01765245
• PubChem SID: 162083277
• PubChem CID: 2781828

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.0081635
• LogD (pH = 7.4): 6.0081635
• Log P: 6.0081635
• 摩尔折射率: 87.0014 cm^3
• 极化性: 27.548079 Å^3
• 极化表面积: 38.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false