2-(3-benzyl-1,2,4-oxadiazol-5-yl)aniline

• ChemBase ID: 123879
• Molecular Formular: C15H13N3O
• Molecular Mass: 251.28322
• Monoisotopic Mass: 251.10586205
• SMILES: c1(nc(no1)Cc1ccccc1)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1c1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C15H13N3O/c16-13-9-5-4-8-12(13)15-17-14(18-19-15)10-11-6-2-1-3-7-11/h1-9H,10,16H2
• InChIKey: UDEZZLGJHYBCDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-benzyl-1,2,4-oxadiazol-5-yl)aniline
• IUPAC Traditional name: 2-(3-benzyl-1,2,4-oxadiazol-5-yl)aniline
• Synonyms: 2-(3-benzyl-1,2,4-oxadiazol-5-yl)aniline

Database IDs

• PubChem SID: 162218232
• PubChem CID: 28693368

CALCULATED PROPERTIES

• Acid pKa: 19.898514
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3822489
• LogD (pH = 7.4): 3.382382
• Log P: 3.3823836
• Molar Refractivity: 85.8224 cm^3
• Polarizability: 28.21401 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true