N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 508470
• Molecular Formular: C15H17F3N4O2
• Molecular Mass: 342.3162896
• Monoisotopic Mass: 342.13036046
• SMILES: c1(noc(c1)CCC)C(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: CCCc1onc(c1)C(=O)NCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N4O2/c1-3-4-10-8-11(22-24-10)14(23)19-6-5-13-20-9(2)7-12(21-13)15(16,17)18/h7-8H,3-6H2,1-2H3,(H,19,23)
• InChIKey: FZUJESFEVREUAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-5-propyl-1,2-oxazole-3-carboxamide
• Synonyms: N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-5-propyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.410288
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8294263
• LogD (pH = 7.4): 2.8294404
• Log P: 2.8294444
• Molar Refractivity: 81.058 cm^3
• Polarizability: 29.175861 Å^3
• Polar Surface Area: 80.91 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: 1.72
• LOG S: -3.17
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 7