5-(2,6-difluorophenoxymethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 331357
• Molecular Formular: C18H12F5N3O3
• Molecular Mass: 413.298196
• Monoisotopic Mass: 413.07988236
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C18H12F5N3O3/c19-12-4-1-5-13(20)15(12)28-9-11-7-14(26-29-11)17(27)25-16(18(21,22)23)10-3-2-6-24-8-10/h1-8,16H,9H2,(H,25,27)
• InChIKey: NPTMMPGGRGZDSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-difluorophenoxymethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2,6-difluorophenoxymethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2,6-difluorophenoxy)methyl]-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.121656
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0307767
• LogD (pH = 7.4): 3.0909827
• Log P: 3.0918288
• Molar Refractivity: 90.0652 cm^3
• Polarizability: 32.739834 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.95
• LOG S: -5.78
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6