N-{[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methyl}benzamide

• ChemBase ID: 254440
• Molecular Formular: C11H10ClN3O2
• Molecular Mass: 251.669
• Monoisotopic Mass: 251.04615426
• SMILES: n1c(noc1CCl)CNC(=O)c1ccccc1
• Canonical SMILES: ClCc1onc(n1)CNC(=O)c1ccccc1
• InChI: InChI=1S/C11H10ClN3O2/c12-6-10-14-9(15-17-10)7-13-11(16)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,16)
• InChIKey: VISWIRVPZSVLRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methyl}benzamide
• IUPAC Traditional name: N-{[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methyl}benzamide
• Synonyms: N-{[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methyl}benzamide

Database IDs

• MDL Number: MFCD09802182
• PubChem SID: 164310350
• PubChem CID: 25490813

CALCULATED PROPERTIES

• Acid pKa: 14.552686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7883033
• LogD (pH = 7.4): 1.7883033
• Log P: 1.7883034
• Molar Refractivity: 63.9664 cm^3
• Polarizability: 23.471056 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.743

Product Information

• Purity: 95%