3,3,3-trifluoro-2-hydroxy-2-methyl-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}propanamide

• ChemBase ID: 703228
• Molecular Formular: C15H16F3N3O2
• Molecular Mass: 327.3016496
• Monoisotopic Mass: 327.11946143
• SMILES: C(C(F)(F)F)(C(=O)NCc1ccc(n2c(ncc2)C)cc1)(O)C
• Canonical SMILES: O=C(C(C(F)(F)F)(O)C)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C15H16F3N3O2/c1-10-19-7-8-21(10)12-5-3-11(4-6-12)9-20-13(22)14(2,23)15(16,17)18/h3-8,23H,9H2,1-2H3,(H,20,22)
• InChIKey: KYQKOBWFGRQRMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-hydroxy-2-methyl-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}propanamide
• IUPAC Traditional name: 3,3,3-trifluoro-2-hydroxy-2-methyl-N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}propanamide
• Synonyms: 3,3,3-trifluoro-2-hydroxy-2-methyl-N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.28779
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.63443124
• LogD (pH = 7.4): 1.4465466
• Log P: 1.5866604
• Molar Refractivity: 87.9752 cm^3
• Polarizability: 29.51011 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.52
• LOG S: -4.59
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4