N-(3-acetylphenyl)-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 27428
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: c1(noc(c1)C)C(=O)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: Cc1onc(c1)C(=O)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C13H12N2O3/c1-8-6-12(15-18-8)13(17)14-11-5-3-4-10(7-11)9(2)16/h3-7H,1-2H3,(H,14,17)
• InChIKey: SGJOBFPSDSIHJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(3-acetylphenyl)-5-methyl-1,2-oxazole-3-carboxamide
• Synonyms: N-(3-Acetylphenyl)-5-methylisoxazole-3-carboxamide

Database IDs

• MDL Number: MFCD03419834
• PubChem SID: 160990735
• PubChem CID: 2555322

CALCULATED PROPERTIES

• Acid pKa: 9.122748
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5726368
• LogD (pH = 7.4): 1.5649985
• Log P: 1.5727352
• Molar Refractivity: 68.214 cm^3
• Polarizability: 24.46554 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false