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

• ChemBase ID: 123880
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: n1c(c2c(N)cccc2)onc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1ccccc1N
• InChI: InChI=1S/C15H13N3O2/c1-19-11-8-6-10(7-9-11)14-17-15(20-18-14)12-4-2-3-5-13(12)16/h2-9H,16H2,1H3
• InChIKey: AMFNSBSLYBNMGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218233
• PubChem CID: 12262468

CALCULATED PROPERTIES

• Acid pKa: 19.885183
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2233953
• LogD (pH = 7.4): 3.22352
• Log P: 3.2235217
• Molar Refractivity: 98.3504 cm^3
• Polarizability: 29.650496 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true