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

• ChemBase ID: 123481
• Molecular Formular: C16H15N3O3
• Molecular Mass: 297.3086
• Monoisotopic Mass: 297.11134136
• SMILES: n1c(c2c(N)cccc2)onc1c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1noc(n1)c1ccccc1N
• InChI: InChI=1S/C16H15N3O3/c1-20-13-8-7-10(9-14(13)21-2)15-18-16(22-19-15)11-5-3-4-6-12(11)17/h3-9H,17H2,1-2H3
• InChIKey: LOKAEBNZSYIJSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217834
• PubChem CID: 17604851

CALCULATED PROPERTIES

• Acid pKa: 19.884945
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0273356
• LogD (pH = 7.4): 3.0274363
• Log P: 3.0274377
• Molar Refractivity: 104.8136 cm^3
• Polarizability: 32.166798 Å^3
• Polar Surface Area: 83.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true