1-(2-chloroprop-2-en-1-yl)-3-({[(2-fluorophenyl)methyl]amino}methyl)-6,7-dimethoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 565964
• Molecular Formular: C22H22ClFN2O3
• Molecular Mass: 416.8730832
• Monoisotopic Mass: 416.13029847
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNCc1c(F)cccc1)CC(=C)Cl
• Canonical SMILES: COc1cc2cc(CNCc3ccccc3F)c(=O)n(c2cc1OC)CC(=C)Cl
• InChI: InChI=1S/C22H22ClFN2O3/c1-14(23)13-26-19-10-21(29-3)20(28-2)9-16(19)8-17(22(26)27)12-25-11-15-6-4-5-7-18(15)24/h4-10,25H,1,11-13H2,2-3H3
• InChIKey: FVSPWYNUACJYFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroprop-2-en-1-yl)-3-({[(2-fluorophenyl)methyl]amino}methyl)-6,7-dimethoxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 1-(2-chloroprop-2-en-1-yl)-3-({[(2-fluorophenyl)methyl]amino}methyl)-6,7-dimethoxyquinolin-2-one
• Synonyms: 1-(2-chloro-2-propen-1-yl)-3-{[(2-fluorobenzyl)amino]methyl}-6,7-dimethoxy-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2525105
• LogD (pH = 7.4): 2.9426467
• Log P: 3.4215317
• Molar Refractivity: 112.5933 cm^3
• Polarizability: 42.772938 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.14
• LOG S: -4.0
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6