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

• ChemBase ID: 33524
• Molecular Formular: C15H18ClN3O2
• Molecular Mass: 307.77532
• Monoisotopic Mass: 307.10875451
• SMILES: n1c(noc1CCl)c1ccc(C(=O)NCCC(C)C)cc1
• Canonical SMILES: ClCc1onc(n1)c1ccc(cc1)C(=O)NCCC(C)C
• InChI: InChI=1S/C15H18ClN3O2/c1-10(2)7-8-17-15(20)12-5-3-11(4-6-12)14-18-13(9-16)21-19-14/h3-6,10H,7-9H2,1-2H3,(H,17,20)
• InChIKey: RXZXPPBPFAEWMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026844
• PubChem SID: 160996831
• PubChem CID: 25219263

CALCULATED PROPERTIES

• Acid pKa: 14.294284
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.518582
• LogD (pH = 7.4): 3.5185823
• Log P: 3.5185823
• Molar Refractivity: 93.6764 cm^3
• Polarizability: 31.442013 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false