2-chloro-N-[4-(1,3-oxazol-5-yl)phenyl]acetamide

• ChemBase ID: 81398
• Molecular Formular: C11H9ClN2O2
• Molecular Mass: 236.65436
• Monoisotopic Mass: 236.03525522
• SMILES: n1coc(c1)c1ccc(cc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)c1ocnc1
• InChI: InChI=1S/C11H9ClN2O2/c12-5-11(15)14-9-3-1-8(2-4-9)10-6-13-7-16-10/h1-4,6-7H,5H2,(H,14,15)
• InChIKey: PXGFBWUIYDSBFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(1,3-oxazol-5-yl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(1,3-oxazol-5-yl)phenyl]acetamide
• Synonyms: N1-[4-(1,3-oxazol-5-yl)phenyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD00121283
• PubChem SID: 162068517
• PubChem CID: 2777275

CALCULATED PROPERTIES

• Acid pKa: 13.082863
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2574115
• LogD (pH = 7.4): 1.257417
• Log P: 1.2574179
• Molar Refractivity: 61.3973 cm^3
• Polarizability: 23.969791 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true