3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-4-methoxy-N-propylbenzamide

• ChemBase ID: 33532
• Molecular Formular: C14H16ClN3O3
• Molecular Mass: 309.74814
• Monoisotopic Mass: 309.08801907
• SMILES: c1(nc(on1)CCl)c1cc(C(=O)NCCC)ccc1OC
• Canonical SMILES: CCCNC(=O)c1ccc(c(c1)c1noc(n1)CCl)OC
• InChI: InChI=1S/C14H16ClN3O3/c1-3-6-16-14(19)9-4-5-11(20-2)10(7-9)13-17-12(8-15)21-18-13/h4-5,7H,3,6,8H2,1-2H3,(H,16,19)
• InChIKey: OOFNPENQAWOMGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026852
• PubChem SID: 160996839
• PubChem CID: 25219271

CALCULATED PROPERTIES

• Acid pKa: 14.895218
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5943277
• LogD (pH = 7.4): 2.5943282
• Log P: 2.5943282
• Molar Refractivity: 90.99 cm^3
• Polarizability: 30.327143 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false