4-methyl-1,3-oxazole-5-carboxamide

• ChemBase ID: 91314
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: n1coc(c1C)C(=O)N
• Canonical SMILES: Cc1ncoc1C(=O)N
• InChI: InChI=1S/C5H6N2O2/c1-3-4(5(6)8)9-2-7-3/h2H,1H3,(H2,6,8)
• InChIKey: HBKBZJZRIWAICY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: 4-methyl-1,3-oxazole-5-carboxamide
• Synonyms: 4-Methyl-1,3-oxazole-5-carboxamide

Database IDs

• CAS Number: 4866-00-6
• MDL Number: MFCD00464821
• PubChem SID: 162078018
• PubChem CID: 78581

CALCULATED PROPERTIES

• Acid pKa: 13.065968
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1828513
• LogD (pH = 7.4): -1.1828504
• Log P: -1.1828512
• Molar Refractivity: 30.3148 cm^3
• Polarizability: 11.046423 Å^3
• Polar Surface Area: 69.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true