1-(2-chloroprop-2-en-1-yl)-3-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 419012
• Molecular Formular: C22H24ClN3OS
• Molecular Mass: 413.96346
• Monoisotopic Mass: 413.13286108
• SMILES: n1(c(=O)c(cc2c1cc(SC)cc2)CN(CCc1ncccc1)C)CC(=C)Cl
• Canonical SMILES: CSc1ccc2c(c1)n(CC(=C)Cl)c(=O)c(c2)CN(CCc1ccccn1)C
• InChI: InChI=1S/C22H24ClN3OS/c1-16(23)14-26-21-13-20(28-3)8-7-17(21)12-18(22(26)27)15-25(2)11-9-19-6-4-5-10-24-19/h4-8,10,12-13H,1,9,11,14-15H2,2-3H3
• InChIKey: QSXGJZCRBMWREY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroprop-2-en-1-yl)-3-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 1-(2-chloroprop-2-en-1-yl)-3-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-7-(methylsulfanyl)quinolin-2-one
• Synonyms: 1-(2-chloro-2-propen-1-yl)-3-({methyl[2-(2-pyridinyl)ethyl]amino}methyl)-7-(methylthio)-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.719096
• LogD (pH = 7.4): 2.4489954
• Log P: 3.7062497
• Molar Refractivity: 119.5244 cm^3
• Polarizability: 45.654877 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.66
• LOG S: -4.03
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 7