N-[2-(2-methoxyphenyl)ethyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 432386
• Molecular Formular: C21H19F3N2O4
• Molecular Mass: 420.3817696
• Monoisotopic Mass: 420.12969176
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)c1noc(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H19F3N2O4/c1-28-19-8-3-2-5-14(19)9-10-25-20(27)18-12-17(30-26-18)13-29-16-7-4-6-15(11-16)21(22,23)24/h2-8,11-12H,9-10,13H2,1H3,(H,25,27)
• InChIKey: KUPLXJHVYYFURV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methoxyphenyl)ethyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[2-(2-methoxyphenyl)ethyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-[2-(2-methoxyphenyl)ethyl]-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.176525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.018072
• LogD (pH = 7.4): 4.018066
• Log P: 4.0180726
• Molar Refractivity: 103.8609 cm^3
• Polarizability: 38.216667 Å^3
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.48
• LOG S: -6.63
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 7