3,3,3-trifluoro-2-hydroxy-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)propanamide

• ChemBase ID: 578975
• Molecular Formular: C15H14F3N3O3
• Molecular Mass: 341.2851696
• Monoisotopic Mass: 341.09872598
• SMILES: C(C(C(=O)NCc1c(Oc2cnc(cc2)C)nccc1)O)(F)(F)F
• Canonical SMILES: O=C(C(C(F)(F)F)O)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C15H14F3N3O3/c1-9-4-5-11(8-20-9)24-14-10(3-2-6-19-14)7-21-13(23)12(22)15(16,17)18/h2-6,8,12,22H,7H2,1H3,(H,21,23)
• InChIKey: BENXUVUNGWYQOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-hydroxy-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)propanamide
• IUPAC Traditional name: 3,3,3-trifluoro-2-hydroxy-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)propanamide
• Synonyms: 3,3,3-trifluoro-2-hydroxy-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.444404
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9164947
• LogD (pH = 7.4): 0.7778108
• Log P: 1.0584353
• Molar Refractivity: 77.7048 cm^3
• Polarizability: 29.260641 Å^3
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.72
• LOG S: -4.01
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 5