N-[2-(benzylsulfanyl)ethyl]-1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 743174
• Molecular Formular: C19H24N2O2S
• Molecular Mass: 344.47106
• Monoisotopic Mass: 344.15584902
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)NCCSCc1ccccc1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)NCCSCc1ccccc1)C
• InChI: InChI=1S/C19H24N2O2S/c1-4-21-15(3)12-14(2)17(19(21)23)18(22)20-10-11-24-13-16-8-6-5-7-9-16/h5-9,12H,4,10-11,13H2,1-3H3,(H,20,22)
• InChIKey: CYVCUBWVZPAIFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(benzylsulfanyl)ethyl]-1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(benzylsulfanyl)ethyl]-1-ethyl-4,6-dimethyl-2-oxopyridine-3-carboxamide
• Synonyms: N-[2-(benzylthio)ethyl]-1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.470094
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4598205
• LogD (pH = 7.4): 2.4598207
• Log P: 2.4598207
• Molar Refractivity: 102.3726 cm^3
• Polarizability: 38.53583 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.93
• LOG S: -4.21
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 7