N-cyclobutyl-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 587371
• Molecular Formular: C16H15F3N2O3
• Molecular Mass: 340.2971096
• Monoisotopic Mass: 340.10347701
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)NC1CCC1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1)C(F)(F)F)NC1CCC1
• InChI: InChI=1S/C16H15F3N2O3/c17-16(18,19)10-3-1-6-12(7-10)23-9-14-21-13(8-24-14)15(22)20-11-4-2-5-11/h1,3,6-8,11H,2,4-5,9H2,(H,20,22)
• InChIKey: KLOXEAFPMZCOOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclobutyl-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-cyclobutyl-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• Synonyms: N-cyclobutyl-2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.33686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.803254
• LogD (pH = 7.4): 2.8032494
• Log P: 2.803254
• Molar Refractivity: 78.5592 cm^3
• Polarizability: 29.170994 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.36
• LOG S: -5.02
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5