5-[(E)-2-(3-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-amine

• ChemBase ID: 121157
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c1(c(onc1C)/C=C/c1cc(OC)ccc1)N
• Canonical SMILES: COc1cccc(c1)/C=C/c1onc(c1N)C
• InChI: InChI=1S/C13H14N2O2/c1-9-13(14)12(17-15-9)7-6-10-4-3-5-11(8-10)16-2/h3-8H,14H2,1-2H3/b7-6+
• InChIKey: TXCNMSVKXSGYMD-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(E)-2-(3-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-amine
• IUPAC Traditional name: 5-[(E)-2-(3-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-amine
• Synonyms: (E)-5-(3-methoxystyryl)-3-methylisoxazol-4-amine

Database IDs

• PubChem SID: 162215510
• PubChem CID: 71308065

CALCULATED PROPERTIES

• Acid pKa: 19.933313
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7423917
• LogD (pH = 7.4): 1.7424061
• Log P: 1.7424064
• Molar Refractivity: 68.5874 cm^3
• Polarizability: 24.906744 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds