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

• ChemBase ID: 564723
• Molecular Formular: C14H12F3N3O2
• Molecular Mass: 311.2591896
• Monoisotopic Mass: 311.0881613
• SMILES: c1(C(=O)NC(C(F)(F)F)c2cnccc2)c(C2CC2)ocn1
• Canonical SMILES: O=C(c1ncoc1C1CC1)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C14H12F3N3O2/c15-14(16,17)12(9-2-1-5-18-6-9)20-13(21)10-11(8-3-4-8)22-7-19-10/h1-2,5-8,12H,3-4H2,(H,20,21)
• InChIKey: LJGSPSJRHKLQJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.630485
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4592466
• LogD (pH = 7.4): 1.5194573
• Log P: 1.5202985
• Molar Refractivity: 70.2896 cm^3
• Polarizability: 25.752665 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: 1.68
• LOG S: -1.6
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 5