{[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl}(4,4,4-trifluorobutan-2-yl)amine

• ChemBase ID: 555258
• Molecular Formular: C15H17F3N2O2
• Molecular Mass: 314.3028896
• Monoisotopic Mass: 314.12421245
• SMILES: n1c(cc(o1)CNC(CC(F)(F)F)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(c1)CNC(CC(F)(F)F)C
• InChI: InChI=1S/C15H17F3N2O2/c1-10(8-15(16,17)18)19-9-13-7-14(20-22-13)11-3-5-12(21-2)6-4-11/h3-7,10,19H,8-9H2,1-2H3
• InChIKey: KKTMRNBGRRREAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl}(4,4,4-trifluorobutan-2-yl)amine
• IUPAC Traditional name: {[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl}(4,4,4-trifluorobutan-2-yl)amine
• Synonyms: 4,4,4-trifluoro-N-{[3-(4-methoxyphenyl)isoxazol-5-yl]methyl}butan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.98967445
• LogD (pH = 7.4): 2.6689239
• Log P: 3.1020494
• Molar Refractivity: 76.1736 cm^3
• Polarizability: 29.700922 Å^3
• Polar Surface Area: 47.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.39
• LOG S: -2.52
• Polar Surface Area: 47.29 Å^2
• Rotatable Bonds: 6