7-hydroxy-6-methyl-4-[2-(methylsulfanyl)ethyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 850266
• Molecular Formular: C13H17NO2S
• Molecular Mass: 251.34458
• Monoisotopic Mass: 251.09799979
• SMILES: c12NC(=O)CC(c1cc(c(c2)O)C)CCSC
• Canonical SMILES: Cc1cc2C(CCSC)CC(=O)Nc2cc1O
• InChI: InChI=1S/C13H17NO2S/c1-8-5-10-9(3-4-17-2)6-13(16)14-11(10)7-12(8)15/h5,7,9,15H,3-4,6H2,1-2H3,(H,14,16)
• InChIKey: WDXNUYMMZPFGAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-6-methyl-4-[2-(methylsulfanyl)ethyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 7-hydroxy-6-methyl-4-[2-(methylsulfanyl)ethyl]-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 7-hydroxy-6-methyl-4-[2-(methylthio)ethyl]-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.539661
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6597233
• LogD (pH = 7.4): 2.6566436
• Log P: 2.6597626
• Molar Refractivity: 72.9659 cm^3
• Polarizability: 27.270922 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.75
• LOG S: -2.52
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3