3-{[(2-methoxyethyl)(propan-2-yl)amino]methyl}-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 620062
• Molecular Formular: C17H24N2O2S
• Molecular Mass: 320.44966
• Monoisotopic Mass: 320.15584902
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN(C(C)C)CCOC
• Canonical SMILES: COCCN(C(C)C)Cc1cc2ccc(cc2[nH]c1=O)SC
• InChI: InChI=1S/C17H24N2O2S/c1-12(2)19(7-8-21-3)11-14-9-13-5-6-15(22-4)10-16(13)18-17(14)20/h5-6,9-10,12H,7-8,11H2,1-4H3,(H,18,20)
• InChIKey: GSHSBZQPNAIYFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-methoxyethyl)(propan-2-yl)amino]methyl}-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[isopropyl(2-methoxyethyl)amino]methyl}-7-(methylsulfanyl)-1H-quinolin-2-one
• Synonyms: 3-{[isopropyl(2-methoxyethyl)amino]methyl}-7-(methylthio)quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.361201
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.292322
• LogD (pH = 7.4): 1.3934461
• Log P: 2.7752929
• Molar Refractivity: 96.1076 cm^3
• Polarizability: 36.14489 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.11
• LOG S: -3.34
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 7