2-[4-(benzyloxy)phenyl]-N-methyl-1,3-oxazol-4-amine

• ChemBase ID: 810964
• Molecular Formular: C17H16N2O2
• Molecular Mass: 280.32114
• Monoisotopic Mass: 280.12117776
• SMILES: N(C)c1nc(oc1)c1ccc(cc1)OCc1ccccc1
• Canonical SMILES: CNc1coc(n1)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C17H16N2O2/c1-18-16-12-21-17(19-16)14-7-9-15(10-8-14)20-11-13-5-3-2-4-6-13/h2-10,12,18H,11H2,1H3
• InChIKey: QLZOZUKXHVDULK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(benzyloxy)phenyl]-N-methyl-1,3-oxazol-4-amine
• IUPAC Traditional name: 2-[4-(benzyloxy)phenyl]-N-methyl-1,3-oxazol-4-amine
• Synonyms: 2-(4-BENZYLOXY-PHENYL)-OXAZOL-4-YL-METHYLAMINE

Database IDs

• CAS Number: 885273-44-9

CALCULATED PROPERTIES

• Acid pKa: 18.196068
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5739443
• LogD (pH = 7.4): 3.573945
• Log P: 3.573945
• Molar Refractivity: 93.4521 cm^3
• Polarizability: 31.675869 Å^3
• Polar Surface Area: 47.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%