1-methyl-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 460030
• Molecular Formular: C21H24N2O2S
• Molecular Mass: 368.49246
• Monoisotopic Mass: 368.15584902
• SMILES: N1(C(=O)CC(c2c1cccc2)C(=O)NCCSCc1c(C)cccc1)C
• Canonical SMILES: Cc1ccccc1CSCCNC(=O)C1CC(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C21H24N2O2S/c1-15-7-3-4-8-16(15)14-26-12-11-22-21(25)18-13-20(24)23(2)19-10-6-5-9-17(18)19/h3-10,18H,11-14H2,1-2H3,(H,22,25)
• InChIKey: NEGYCHNARUUVQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: 1-methyl-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-2-oxo-3,4-dihydroquinoline-4-carboxamide
• Synonyms: 1-methyl-N-{2-[(2-methylbenzyl)thio]ethyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.603168
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9466486
• LogD (pH = 7.4): 2.9466486
• Log P: 2.9466486
• Molar Refractivity: 107.0895 cm^3
• Polarizability: 41.154114 Å^3
• Polar Surface Area: 49.41 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: 2.7
• LOG S: -4.19
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6