ethyl 5-[3-fluoro-2-(1H-imidazol-1-yl)phenyl]-1,2,4-oxadiazole-3-carboxylate

• ChemBase编号: 277940
• 分子式: C14H11FN4O3
• 平均质量: 302.2605432
• 单一同位素质量: 302.08151845
• SMILES: c1(nc(c2c(n3cncc3)c(F)ccc2)on1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1noc(n1)c1cccc(c1n1cncc1)F
• InChI: InChI=1S/C14H11FN4O3/c1-2-21-14(20)12-17-13(22-18-12)9-4-3-5-10(15)11(9)19-7-6-16-8-19/h3-8H,2H2,1H3
• InChIKey: WSVPLGXGHHVNDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[3-fluoro-2-(1H-imidazol-1-yl)phenyl]-1,2,4-oxadiazole-3-carboxylate
• IUPAC传统名: ethyl 5-[3-fluoro-2-(imidazol-1-yl)phenyl]-1,2,4-oxadiazole-3-carboxylate
• 别名: ethyl 5-[3-fluoro-2-(1H-imidazol-1-yl)phenyl]-1,2,4-oxadiazole-3-carboxylate

登记号

• MDL号: MFCD19982462
• PubChem SID: 164333850
• PubChem CID: 53613689

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7010074
• LogD (pH = 7.4): 2.2965844
• Log P: 2.3324
• 摩尔折射率: 96.3753 cm^3
• 极化性: 28.841715 Å^3
• 极化表面积: 83.04 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

• 熔点: 128 - 130°C
• 疏水性(logP): 1.789

产品相关信息

• 纯度: 95%