5-(chloromethyl)-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole

• ChemBase编号: 238776
• 分子式: C9H4ClF3N2O
• 平均质量: 248.5890696
• 单一同位素质量: 247.9964251
• SMILES: n1c(noc1CCl)c1cc(c(c(c1)F)F)F
• Canonical SMILES: ClCc1onc(n1)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C9H4ClF3N2O/c10-3-7-14-9(15-16-7)4-1-5(11)8(13)6(12)2-4/h1-2H,3H2
• InChIKey: XUNPLDOMUGQLBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(chloromethyl)-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(chloromethyl)-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole
• 别名: 5-(chloromethyl)-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole

登记号

• MDL号: MFCD16069618
• PubChem SID: 164294686
• PubChem CID: 61650719

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3750718
• LogD (pH = 7.4): 3.3750718
• Log P: 3.3750718
• 摩尔折射率: 61.9283 cm^3
• 极化性: 18.835686 Å^3
• 极化表面积: 38.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.448

产品相关信息

• 纯度: 95%