2-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]aniline

• ChemBase ID: 124098
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: n1c(c2c(N)cccc2)onc1COc1ccccc1
• Canonical SMILES: Nc1ccccc1c1onc(n1)COc1ccccc1
• InChI: InChI=1S/C15H13N3O2/c16-13-9-5-4-8-12(13)15-17-14(18-20-15)10-19-11-6-2-1-3-7-11/h1-9H,10,16H2
• InChIKey: ZZXNZXZMGVCQGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218451
• PubChem CID: 28693372

CALCULATED PROPERTIES

• Acid pKa: 19.878767
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.064307
• LogD (pH = 7.4): 3.0644045
• Log P: 3.0644057
• Molar Refractivity: 87.0626 cm^3
• Polarizability: 28.96399 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true