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

• ChemBase ID: 277940
• Molecular Formular: C14H11FN4O3
• Molecular Mass: 302.2605432
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[3-fluoro-2-(1H-imidazol-1-yl)phenyl]-1,2,4-oxadiazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-[3-fluoro-2-(imidazol-1-yl)phenyl]-1,2,4-oxadiazole-3-carboxylate
• Synonyms: ethyl 5-[3-fluoro-2-(1H-imidazol-1-yl)phenyl]-1,2,4-oxadiazole-3-carboxylate

Database IDs

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

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7010074
• LogD (pH = 7.4): 2.2965844
• Log P: 2.3324
• Molar Refractivity: 96.3753 cm^3
• Polarizability: 28.841715 Å^3
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 1.789

Product Information

• Purity: 95%