4,4,4-trifluoro-N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]phenyl}butanamide

• ChemBase ID: 336229
• Molecular Formular: C21H17F3N2O2
• Molecular Mass: 386.3670896
• Monoisotopic Mass: 386.12421245
• SMILES: n1c2c(O)cccc2ccc1/C=C/c1c(NC(=O)CCC(F)(F)F)cccc1
• Canonical SMILES: O=C(Nc1ccccc1/C=C/c1ccc2c(n1)c(O)ccc2)CCC(F)(F)F
• InChI: InChI=1S/C21H17F3N2O2/c22-21(23,24)13-12-19(28)26-17-6-2-1-4-14(17)8-10-16-11-9-15-5-3-7-18(27)20(15)25-16/h1-11,27H,12-13H2,(H,26,28)/b10-8+
• InChIKey: WBIIHSNOWNCRJR-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]phenyl}butanamide
• IUPAC Traditional name: 4,4,4-trifluoro-N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]phenyl}butanamide
• Synonyms: 4,4,4-trifluoro-N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)vinyl]phenyl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.3197365
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.9489555
• LogD (pH = 7.4): 4.96812
• Log P: 4.9738135
• Molar Refractivity: 101.8421 cm^3
• Polarizability: 38.40355 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.85
• LOG S: -4.73
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5