7-[(2-methylprop-2-en-1-yl)oxy]-4-[2-(methylsulfanyl)ethyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 490533
• Molecular Formular: C16H21NO2S
• Molecular Mass: 291.40844
• Monoisotopic Mass: 291.12929992
• SMILES: c12NC(=O)CC(c1ccc(c2)OCC(=C)C)CCSC
• Canonical SMILES: CSCCC1CC(=O)Nc2c1ccc(c2)OCC(=C)C
• InChI: InChI=1S/C16H21NO2S/c1-11(2)10-19-13-4-5-14-12(6-7-20-3)8-16(18)17-15(14)9-13/h4-5,9,12H,1,6-8,10H2,2-3H3,(H,17,18)
• InChIKey: YRLNUHQBUQCMEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2-methylprop-2-en-1-yl)oxy]-4-[2-(methylsulfanyl)ethyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 7-[(2-methylprop-2-en-1-yl)oxy]-4-[2-(methylsulfanyl)ethyl]-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 7-[(2-methylprop-2-en-1-yl)oxy]-4-[2-(methylthio)ethyl]-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.464234
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2668464
• LogD (pH = 7.4): 3.2668462
• Log P: 3.2668464
• Molar Refractivity: 85.8517 cm^3
• Polarizability: 32.702797 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.21
• LOG S: -4.07
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6