N-benzyl-2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]acetamide

• ChemBase ID: 256437
• Molecular Formular: C12H12ClN3O2
• Molecular Mass: 265.69558
• Monoisotopic Mass: 265.06180432
• SMILES: n1c(noc1CCl)CC(=O)NCc1ccccc1
• Canonical SMILES: ClCc1onc(n1)CC(=O)NCc1ccccc1
• InChI: InChI=1S/C12H12ClN3O2/c13-7-12-15-10(16-18-12)6-11(17)14-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,14,17)
• InChIKey: OFLHOQFNBWZJHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]acetamide
• IUPAC Traditional name: N-benzyl-2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]acetamide
• Synonyms: N-benzyl-2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]acetamide

Database IDs

• MDL Number: MFCD10686890
• PubChem SID: 164312347
• PubChem CID: 28819600

CALCULATED PROPERTIES

• Acid pKa: 13.975595
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0927937
• LogD (pH = 7.4): 2.0927937
• Log P: 2.0927937
• Molar Refractivity: 68.168 cm^3
• Polarizability: 25.4987 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.632

Product Information

• Purity: 95%