5-amino-3-methyl-N-(4-methylphenyl)-1,2-oxazole-4-carboxamide

• ChemBase ID: 76686
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: n1c(c(c(o1)N)C(=O)Nc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)c1c(C)noc1N
• InChI: InChI=1S/C12H13N3O2/c1-7-3-5-9(6-4-7)14-12(16)10-8(2)15-17-11(10)13/h3-6H,13H2,1-2H3,(H,14,16)
• InChIKey: JRAVNWOJZJFAQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-methyl-N-(4-methylphenyl)-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: 5-amino-3-methyl-N-(4-methylphenyl)-1,2-oxazole-4-carboxamide
• Synonyms: 5-Amino-3-methyl-N-(4-methylphenyl)isoxazole-4-carboxamide

Database IDs

• MDL Number: MFCD03410234
• PubChem SID: 162041590
• PubChem CID: 1263606

CALCULATED PROPERTIES

• Acid pKa: 10.917552
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9847126
• LogD (pH = 7.4): 1.9847058
• Log P: 1.9848326
• Molar Refractivity: 66.6199 cm^3
• Polarizability: 23.61228 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant