2-{3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl}acetonitrile

• ChemBase编号: 249264
• 分子式: C11H7F2N3O2
• 平均质量: 251.1889864
• 单一同位素质量: 251.05063292
• SMILES: c1(nc(on1)CC#N)c1c(OC(F)F)cccc1
• Canonical SMILES: N#CCc1onc(n1)c1ccccc1OC(F)F
• InChI: InChI=1S/C11H7F2N3O2/c12-11(13)17-8-4-2-1-3-7(8)10-15-9(5-6-14)18-16-10/h1-4,11H,5H2
• InChIKey: NAQDDFOSGDYAER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl}acetonitrile
• IUPAC传统名: 2-{3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl}acetonitrile
• 别名: {3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl}acetonitrile

登记号

• MDL号: MFCD06655654
• PubChem SID: 164305174
• PubChem CID: 4962224

理论计算性质

• Acid pKa: 9.896207
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.783801
• LogD (pH = 7.4): 2.782438
• Log P: 2.7838185
• 摩尔折射率: 68.3214 cm^3
• 极化性: 21.393948 Å^3
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.942

产品相关信息

• 纯度: 95%