5-ethyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 455048
• Molecular Formular: C13H12F3N3O2
• Molecular Mass: 299.2484896
• Monoisotopic Mass: 299.0881613
• SMILES: c1(C(=O)NC(C(F)(F)F)c2ncccc2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C13H12F3N3O2/c1-2-9-10(18-7-21-9)12(20)19-11(13(14,15)16)8-5-3-4-6-17-8/h3-7,11H,2H2,1H3,(H,19,20)
• InChIKey: OTULZEFZMHXZPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 5-ethyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• Synonyms: 5-ethyl-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.223129
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8437971
• LogD (pH = 7.4): 1.7991558
• Log P: 1.8527128
• Molar Refractivity: 67.1731 cm^3
• Polarizability: 24.643707 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.62
• LOG S: -1.47
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 5