2-chloro-N-(4-phenyl-1,2,5-oxadiazol-3-yl)acetamide

• ChemBase ID: 84257
• Molecular Formular: C10H8ClN3O2
• Molecular Mass: 237.64242
• Monoisotopic Mass: 237.03050419
• SMILES: n1c(c(no1)c1ccccc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1nonc1c1ccccc1
• InChI: InChI=1S/C10H8ClN3O2/c11-6-8(15)12-10-9(13-16-14-10)7-4-2-1-3-5-7/h1-5H,6H2,(H,12,14,15)
• InChIKey: ROZUWQWIEGEMDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00124974
• PubChem SID: 162071373
• PubChem CID: 2781753

CALCULATED PROPERTIES

• Acid pKa: 10.418
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9646735
• LogD (pH = 7.4): 1.9642828
• Log P: 1.9646785
• Molar Refractivity: 61.1225 cm^3
• Polarizability: 23.141998 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true