ethyl 4-benzoyl-5-methyl-1,2-oxazole-3-carboxylate

• ChemBase ID: 79272
• Molecular Formular: C14H13NO4
• Molecular Mass: 259.25732
• Monoisotopic Mass: 259.0844579
• SMILES: n1c(c(c(o1)C)C(=O)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1noc(c1C(=O)c1ccccc1)C
• InChI: InChI=1S/C14H13NO4/c1-3-18-14(17)12-11(9(2)19-15-12)13(16)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
• InChIKey: MIRRVOUGVODFOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-benzoyl-5-methyl-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-benzoyl-5-methyl-1,2-oxazole-3-carboxylate
• Synonyms: Ethyl 4-benzoyl-5-methylisoxazole-3-carboxylate

Database IDs

• MDL Number: MFCD01716781
• PubChem SID: 162044035
• PubChem CID: 28483

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5428407
• LogD (pH = 7.4): 2.5428407
• Log P: 2.5428407
• Molar Refractivity: 69.6271 cm^3
• Polarizability: 26.043179 Å^3
• Polar Surface Area: 69.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant