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

• ChemBase ID: 72447
• Molecular Formular: C12H11ClN2O2
• Molecular Mass: 250.68094
• Monoisotopic Mass: 250.05090528
• SMILES: c1(noc(c1)C)NC(=O)C(c1ccccc1)Cl
• Canonical SMILES: O=C(C(c1ccccc1)Cl)Nc1noc(c1)C
• InChI: InChI=1S/C12H11ClN2O2/c1-8-7-10(15-17-8)14-12(16)11(13)9-5-3-2-4-6-9/h2-7,11H,1H3,(H,14,15,16)
• InChIKey: WIROTDJNVBQVLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00435994
• PubChem SID: 162037375
• PubChem CID: 3099031

CALCULATED PROPERTIES

• Acid pKa: 10.951033
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.843292
• LogD (pH = 7.4): 2.8431776
• Log P: 2.8432937
• Molar Refractivity: 66.9373 cm^3
• Polarizability: 24.4224 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.565

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%