N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-N-methylbenzamide

• ChemBase ID: 24552
• Molecular Formular: C11H12N4O2
• Molecular Mass: 232.23858
• Monoisotopic Mass: 232.09602564
• SMILES: c1(oc(nn1)N)CN(C(=O)c1ccccc1)C
• Canonical SMILES: Nc1nnc(o1)CN(C(=O)c1ccccc1)C
• InChI: InChI=1S/C11H12N4O2/c1-15(7-9-13-14-11(12)17-9)10(16)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,12,14)
• InChIKey: HLXZNIGFDAXJPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-N-methylbenzamide
• IUPAC Traditional name: N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-N-methylbenzamide
• Synonyms: N-[(5-Amino-1,3,4-oxadiazol-2-yl)methyl]-N-methylbenzamide

Database IDs

• MDL Number: MFCD01612710
• PubChem SID: 160987859
• PubChem CID: 28307252

CALCULATED PROPERTIES

• Acid pKa: 11.556954
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.09435894
• LogD (pH = 7.4): -0.09438687
• Log P: -0.094358414
• Molar Refractivity: 63.9687 cm^3
• Polarizability: 22.741455 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false