ethyl 4-[(3-fluorophenyl)carbamoyl]-5-methyl-1,2-oxazole-3-carboxylate

• ChemBase ID: 97725
• Molecular Formular: C14H13FN2O4
• Molecular Mass: 292.2624232
• Monoisotopic Mass: 292.08593513
• SMILES: n1c(C(=O)OCC)c(c(o1)C)C(=O)Nc1cccc(c1)F
• Canonical SMILES: CCOC(=O)c1noc(c1C(=O)Nc1cccc(c1)F)C
• InChI: InChI=1S/C14H13FN2O4/c1-3-20-14(19)12-11(8(2)21-17-12)13(18)16-10-6-4-5-9(15)7-10/h4-7H,3H2,1-2H3,(H,16,18)
• InChIKey: IHAMDCHMFNDUJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(3-fluorophenyl)carbamoyl]-5-methyl-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-[(3-fluorophenyl)carbamoyl]-5-methyl-1,2-oxazole-3-carboxylate
• Synonyms: Ethyl 4-[(3-fluoroanilino)carbonyl]-5-methylisoxazole-3-carboxylate

Database IDs

• MDL Number: MFCD00664783
• PubChem SID: 162084288
• PubChem CID: 2774357

CALCULATED PROPERTIES

• Acid pKa: 9.232379
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3179982
• LogD (pH = 7.4): 2.3120506
• Log P: 2.3180745
• Molar Refractivity: 74.8015 cm^3
• Polarizability: 26.798515 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-124°C

Safety Information

• Storage Warning: Irritant