N,5-dimethyl-3-phenyl-1,2-oxazole-4-carboxamide

• ChemBase ID: 137597
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: Cc1c(c(no1)c1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C12H12N2O2/c1-8-10(12(15)13-2)11(14-16-8)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,13,15)
• InChIKey: DCKOQOHEZADEJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,5-dimethyl-3-phenyl-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: N,5-dimethyl-3-phenyl-1,2-oxazole-4-carboxamide
• Synonyms: N,5-Dimethyl-3-phenyl-4-isoxazolecarboxamide; N,5-二甲基-3-苯基-4-异噁唑甲酰胺

Database IDs

• CAS Number: 60986-88-1
• MDL Number: MFCD00010071
• PubChem SID: 162231859
• PubChem CID: 4104650

CALCULATED PROPERTIES

• Acid pKa: 13.754757
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6447436
• LogD (pH = 7.4): 1.6447444
• Log P: 1.6447446
• Molar Refractivity: 61.389 cm^3
• Polarizability: 23.705072 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C12H12N2O2