1-[4-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)phenyl]ethan-1-one

• ChemBase ID: 751172
• Molecular Formular: C19H20FNO
• Molecular Mass: 297.3666032
• Monoisotopic Mass: 297.15289249
• SMILES: C(=O)(c1ccc(CN(Cc2ccc(F)cc2)CC=C)cc1)C
• Canonical SMILES: C=CCN(Cc1ccc(cc1)F)Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C19H20FNO/c1-3-12-21(14-17-6-10-19(20)11-7-17)13-16-4-8-18(9-5-16)15(2)22/h3-11H,1,12-14H2,2H3
• InChIKey: IIAIYVYICNVARW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)phenyl]ethanone
• Synonyms: 1-(4-{[allyl(4-fluorobenzyl)amino]methyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.08691
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4437277
• LogD (pH = 7.4): 3.886727
• Log P: 4.070715
• Molar Refractivity: 88.9952 cm^3
• Polarizability: 33.800594 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.1
• LOG S: -3.86
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 7