3-{[ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl})amino]methyl}-7-fluoro-1,2-dihydroquinolin-2-one

• ChemBase ID: 721647
• Molecular Formular: C22H23FN2O2
• Molecular Mass: 366.4286232
• Monoisotopic Mass: 366.17435621
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN(Cc1c(OCC=C)cccc1)CC
• Canonical SMILES: C=CCOc1ccccc1CN(Cc1cc2ccc(cc2[nH]c1=O)F)CC
• InChI: InChI=1S/C22H23FN2O2/c1-3-11-27-21-8-6-5-7-17(21)14-25(4-2)15-18-12-16-9-10-19(23)13-20(16)24-22(18)26/h3,5-10,12-13H,1,4,11,14-15H2,2H3,(H,24,26)
• InChIKey: BJFUZDCAQUYMGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl})amino]methyl}-7-fluoro-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl})amino]methyl}-7-fluoro-1H-quinolin-2-one
• Synonyms: 3-{[[2-(allyloxy)benzyl](ethyl)amino]methyl}-7-fluoroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.09676
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8481299
• LogD (pH = 7.4): 3.5981221
• Log P: 4.21823
• Molar Refractivity: 108.3413 cm^3
• Polarizability: 40.24175 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.93
• LOG S: -5.22
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 8