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

• ChemBase ID: 404126
• Molecular Formular: C11H8F3N3O2
• Molecular Mass: 271.1953296
• Monoisotopic Mass: 271.05686117
• SMILES: C(NC(=O)c1nocc1)(C(F)(F)F)c1ncccc1
• Canonical SMILES: O=C(c1nocc1)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C11H8F3N3O2/c12-11(13,14)9(7-3-1-2-5-15-7)16-10(18)8-4-6-19-17-8/h1-6,9H,(H,16,18)
• InChIKey: BCAKGUZHZYOXLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9457283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.543688
• LogD (pH = 7.4): 1.4582092
• Log P: 1.553283
• Molar Refractivity: 58.232 cm^3
• Polarizability: 21.135006 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.58
• LOG S: -0.37
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 4