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

• ChemBase ID: 33467
• Molecular Formular: C14H18N4O2
• Molecular Mass: 274.31832
• Monoisotopic Mass: 274.14297584
• SMILES: n1c(noc1CNCC(C)C)c1cc(C(=O)N)ccc1
• Canonical SMILES: CC(CNCc1onc(n1)c1cccc(c1)C(=O)N)C
• InChI: InChI=1S/C14H18N4O2/c1-9(2)7-16-8-12-17-14(18-20-12)11-5-3-4-10(6-11)13(15)19/h3-6,9,16H,7-8H2,1-2H3,(H2,15,19)
• InChIKey: BEGGUENPBBWWAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026810
• PubChem SID: 160996774
• PubChem CID: 25219226

CALCULATED PROPERTIES

• Acid pKa: 14.254695
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.44718337
• LogD (pH = 7.4): 1.2789527
• Log P: 1.8409534
• Molar Refractivity: 87.4828 cm^3
• Polarizability: 29.284185 Å^3
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false