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

• ChemBase编号: 246660
• 分子式: C12H9F2N3O3
• 平均质量: 281.2149664
• 单一同位素质量: 281.0611976
• SMILES: n1c(noc1CC#N)c1cc(c(OC(F)F)cc1)OC
• Canonical SMILES: N#CCc1onc(n1)c1ccc(c(c1)OC)OC(F)F
• InChI: InChI=1S/C12H9F2N3O3/c1-18-9-6-7(2-3-8(9)19-12(13)14)11-16-10(4-5-15)20-17-11/h2-3,6,12H,4H2,1H3
• InChIKey: XOFIUDVJBGXRFZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06655335
• PubChem SID: 164302570
• PubChem CID: 4961962

理论计算性质

• Log P: 2.5877345
• 摩尔折射率: 74.7846 cm^3
• 极化性: 23.95322 Å^3
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.910399
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5877175
• LogD (pH = 7.4): 2.5863981

分子性质

理化性质

• 疏水性(logP): 1.21

产品相关信息

• 纯度: 95%