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

• ChemBase ID: 669496
• Molecular Formular: C22H23FN2O2
• Molecular Mass: 366.4286232
• Monoisotopic Mass: 366.17435621
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN(CCOc1c(CC=C)cccc1)C
• Canonical SMILES: C=CCc1ccccc1OCCN(Cc1cc2ccc(cc2[nH]c1=O)F)C
• InChI: InChI=1S/C22H23FN2O2/c1-3-6-16-7-4-5-8-21(16)27-12-11-25(2)15-18-13-17-9-10-19(23)14-20(17)24-22(18)26/h3-5,7-10,13-14H,1,6,11-12,15H2,2H3,(H,24,26)
• InChIKey: GPWWOFXAMJDZBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.096928
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5658089
• LogD (pH = 7.4): 3.336003
• Log P: 4.3059907
• Molar Refractivity: 108.1937 cm^3
• Polarizability: 40.24344 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: 4.05
• LOG S: -5.33
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 8