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

• ChemBase ID: 33466
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: n1c(noc1CNCC)c1cc(C(=O)NC2CC2)ccc1
• Canonical SMILES: CCNCc1onc(n1)c1cccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C15H18N4O2/c1-2-16-9-13-18-14(19-21-13)10-4-3-5-11(8-10)15(20)17-12-6-7-12/h3-5,8,12,16H,2,6-7,9H2,1H3,(H,17,20)
• InChIKey: ONIVOFKXFQCLFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026809
• PubChem SID: 160996773
• PubChem CID: 25219225

CALCULATED PROPERTIES

• Acid pKa: 14.7951765
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.33472118
• LogD (pH = 7.4): 1.2922353
• Log P: 1.6382145
• Molar Refractivity: 90.5951 cm^3
• Polarizability: 30.398663 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false