1-(2-methylpropyl)-7-(methylsulfanyl)-3-({[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 842777
• Molecular Formular: C24H27N5OS
• Molecular Mass: 433.56908
• Monoisotopic Mass: 433.19363151
• SMILES: n1(c(=O)c(cc2c1cc(SC)cc2)CNCc1nn(nc1)c1ccccc1)CC(C)C
• Canonical SMILES: CSc1ccc2c(c1)n(CC(C)C)c(=O)c(c2)CNCc1cnn(n1)c1ccccc1
• InChI: InChI=1S/C24H27N5OS/c1-17(2)16-28-23-12-22(31-3)10-9-18(23)11-19(24(28)30)13-25-14-20-15-26-29(27-20)21-7-5-4-6-8-21/h4-12,15,17,25H,13-14,16H2,1-3H3
• InChIKey: UWSUPTZCEVMMDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-7-(methylsulfanyl)-3-({[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 1-(2-methylpropyl)-7-(methylsulfanyl)-3-({[(2-phenyl-1,2,3-triazol-4-yl)methyl]amino}methyl)quinolin-2-one
• Synonyms: 1-isobutyl-7-(methylthio)-3-({[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amino}methyl)-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.726896
• LogD (pH = 7.4): 3.8737931
• Log P: 3.953
• Molar Refractivity: 139.1621 cm^3
• Polarizability: 49.403038 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.93
• LOG S: -5.15
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 6