5-(3-chloropropyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

• ChemBase编号: 252914
• 分子式: C12H10ClF3N2O
• 平均质量: 290.6688096
• 单一同位素质量: 290.04337529
• SMILES: n1c(noc1CCCCl)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: ClCCCc1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H10ClF3N2O/c13-6-2-5-10-17-11(18-19-10)8-3-1-4-9(7-8)12(14,15)16/h1,3-4,7H,2,5-6H2
• InChIKey: UZQNAQMFBAPIIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-chloropropyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-(3-chloropropyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
• 别名: 5-(3-chloropropyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

登记号

• MDL号: MFCD08691229
• PubChem SID: 164308824
• PubChem CID: 16227504

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2775636
• LogD (pH = 7.4): 4.2775636
• Log P: 4.2775636
• 摩尔折射率: 76.7072 cm^3
• 极化性: 24.224592 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: true

分子性质

理化性质

• 疏水性(logP): 3.522

产品相关信息

• 纯度: 95%