N-(5-methyl-1,2-oxazol-3-yl)-3-oxobutanamide

• ChemBase ID: 252902
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: c1(noc(c1)C)NC(=O)CC(=O)C
• Canonical SMILES: O=C(Nc1noc(c1)C)CC(=O)C
• InChI: InChI=1S/C8H10N2O3/c1-5(11)3-8(12)9-7-4-6(2)13-10-7/h4H,3H2,1-2H3,(H,9,10,12)
• InChIKey: LHSSBYKOOGOGOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methyl-1,2-oxazol-3-yl)-3-oxobutanamide
• IUPAC Traditional name: N-(5-methyl-1,2-oxazol-3-yl)-3-oxobutanamide
• Synonyms: N-(5-methylisoxazol-3-yl)-3-oxobutanamide

Database IDs

• MDL Number: MFCD08691223
• PubChem SID: 164308812
• PubChem CID: 16120191

CALCULATED PROPERTIES

• Acid pKa: 9.959742
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5913591
• LogD (pH = 7.4): 0.5901837
• Log P: 0.5913744
• Molar Refractivity: 47.7214 cm^3
• Polarizability: 16.832663 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.145

Product Information

• Purity: 95%