N-[2-(ethylsulfanyl)ethyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 522281
• Molecular Formular: C15H20N2O3S
• Molecular Mass: 308.3959
• Monoisotopic Mass: 308.11946351
• SMILES: c12C(C(=O)NCCSCC)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: CCSCCNC(=O)C1CC(=O)Nc2c1cc(OC)cc2
• InChI: InChI=1S/C15H20N2O3S/c1-3-21-7-6-16-15(19)12-9-14(18)17-13-5-4-10(20-2)8-11(12)13/h4-5,8,12H,3,6-7,9H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: LLGNCYBZMQJKHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(ethylsulfanyl)ethyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[2-(ethylsulfanyl)ethyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: N-[2-(ethylthio)ethyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.188034
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0438247
• LogD (pH = 7.4): 1.0438246
• Log P: 1.0438247
• Molar Refractivity: 85.5316 cm^3
• Polarizability: 32.32818 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.85
• LOG S: -2.17
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6