N-butyl-5-phenyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase ID: 54302
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: c1(C(=O)NCCCC)nc(on1)c1ccccc1
• Canonical SMILES: CCCCNC(=O)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C13H15N3O2/c1-2-3-9-14-12(17)11-15-13(18-16-11)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,14,17)
• InChIKey: FHTSGFXHELYMMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-5-phenyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC Traditional name: N-butyl-5-phenyl-1,2,4-oxadiazole-3-carboxamide
• Synonyms: 5-Phenyl-[1,2,4]oxadiazole-3-carboxylic acid butylamide

Database IDs

• MDL Number: MFCD10568304
• PubChem SID: 162059065
• PubChem CID: 50998942

CALCULATED PROPERTIES

• Acid pKa: 13.38758
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8198562
• LogD (pH = 7.4): 2.819856
• Log P: 2.8198562
• Molar Refractivity: 79.2853 cm^3
• Polarizability: 25.935848 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%