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

• ChemBase ID: 33465
• Molecular Formular: C13H16N4O2
• Molecular Mass: 260.29174
• Monoisotopic Mass: 260.12732577
• SMILES: n1c(noc1CNCCC)c1cc(C(=O)N)ccc1
• Canonical SMILES: CCCNCc1onc(n1)c1cccc(c1)C(=O)N
• InChI: InChI=1S/C13H16N4O2/c1-2-6-15-8-11-16-13(17-19-11)10-5-3-4-9(7-10)12(14)18/h3-5,7,15H,2,6,8H2,1H3,(H2,14,18)
• InChIKey: SSRBVENDMFAUHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026808
• PubChem SID: 160996772
• PubChem CID: 25219224

CALCULATED PROPERTIES

• Acid pKa: 14.254695
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.67116797
• LogD (pH = 7.4): 1.0141306
• Log P: 1.4600527
• Molar Refractivity: 83.0112 cm^3
• Polarizability: 27.446161 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