N-methyl-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 53575
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C11H10N2O2/c1-12-11(14)9-7-10(15-13-9)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,14)
• InChIKey: MOMKSFSROUJANN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-methyl-5-phenyl-1,2-oxazole-3-carboxamide
• Synonyms: N-Methyl-5-phenyl-3-isoxazolecarboxamide

Database IDs

• CAS Number: 144537-05-3
• MDL Number: MFCD13250140
• PubChem SID: 162058338
• PubChem CID: 10888957

CALCULATED PROPERTIES

• Acid pKa: 12.641056
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3651843
• LogD (pH = 7.4): 1.3651822
• Log P: 1.3651844
• Molar Refractivity: 56.1168 cm^3
• Polarizability: 21.94695 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false