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

• ChemBase ID: 33464
• Molecular Formular: C16H21ClN4O2
• Molecular Mass: 336.81654
• Monoisotopic Mass: 336.13530361
• SMILES: n1c(noc1CNCCC)c1cc(C(=O)NC2CC2)ccc1.Cl
• Canonical SMILES: CCCNCc1onc(n1)c1cccc(c1)C(=O)NC1CC1.Cl
• InChI: InChI=1S/C16H20N4O2.ClH/c1-2-8-17-10-14-19-15(20-22-14)11-4-3-5-12(9-11)16(21)18-13-6-7-13;/h3-5,9,13,17H,2,6-8,10H2,1H3,(H,18,21);1H
• InChIKey: WAYICYYEFBAUIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026807
• PubChem SID: 160996771
• PubChem CID: 46736914

CALCULATED PROPERTIES

• Acid pKa: 14.7951765
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0303007E-4
• LogD (pH = 7.4): 1.6855017
• Log P: 2.1314235
• Molar Refractivity: 95.1191 cm^3
• Polarizability: 32.237278 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false