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

• ChemBase ID: 679959
• Molecular Formular: C15H20N2OS
• Molecular Mass: 276.3971
• Monoisotopic Mass: 276.12963427
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN(C(C)C)C
• Canonical SMILES: CSc1ccc2c(c1)[nH]c(=O)c(c2)CN(C(C)C)C
• InChI: InChI=1S/C15H20N2OS/c1-10(2)17(3)9-12-7-11-5-6-13(19-4)8-14(11)16-15(12)18/h5-8,10H,9H2,1-4H3,(H,16,18)
• InChIKey: TXXVUAQUQIIVLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.361324
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.39800027
• LogD (pH = 7.4): 1.176535
• Log P: 2.8222682
• Molar Refractivity: 85.0641 cm^3
• Polarizability: 31.777985 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.87
• LOG S: -3.67
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 4