4-amino-N-(2-methylpropyl)-1,2,5-oxadiazole-3-carboxamide

• ChemBase ID: 311170
• Molecular Formular: C7H12N4O2
• Molecular Mass: 184.19578
• Monoisotopic Mass: 184.09602564
• SMILES: c1(c(non1)N)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nonc1N)C
• InChI: InChI=1S/C7H12N4O2/c1-4(2)3-9-7(12)5-6(8)11-13-10-5/h4H,3H2,1-2H3,(H2,8,11)(H,9,12)
• InChIKey: QZTHSYVFESBPIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(2-methylpropyl)-1,2,5-oxadiazole-3-carboxamide
• IUPAC Traditional name: 4-amino-N-(2-methylpropyl)-1,2,5-oxadiazole-3-carboxamide
• Synonyms: 4-amino-N-isobutyl-1,2,5-oxadiazole-3-carboxamide

Database IDs

• CAS Number: 405278-58-2
• MDL Number: MFCD02932869

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.682092
• LogD (pH = 7.4): 0.6820509
• Log P: 0.68209255
• Molar Refractivity: 48.7898 cm^3
• Polarizability: 16.928377 Å^3
• Polar Surface Area: 94.04 Å^2