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

• ChemBase ID: 595563
• Molecular Formular: C19H24N2O4S
• Molecular Mass: 376.46986
• Monoisotopic Mass: 376.14567826
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N(CCS(=O)(=O)c1ccc(cc1)C)CC
• Canonical SMILES: CCN(C(=O)c1c(C)cc([nH]c1=O)C)CCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H24N2O4S/c1-5-21(19(23)17-14(3)12-15(4)20-18(17)22)10-11-26(24,25)16-8-6-13(2)7-9-16/h6-9,12H,5,10-11H2,1-4H3,(H,20,22)
• InChIKey: FLCQKRGMTDFNDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4,6-dimethyl-N-[2-(4-methylbenzenesulfonyl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-ethyl-4,6-dimethyl-N-[2-(4-methylbenzenesulfonyl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-ethyl-4,6-dimethyl-N-{2-[(4-methylphenyl)sulfonyl]ethyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.033957
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.354395
• LogD (pH = 7.4): 1.354307
• Log P: 1.3543965
• Molar Refractivity: 103.2221 cm^3
• Polarizability: 39.55103 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.32
• LOG S: -3.07
• Polar Surface Area: 87.31 Å^2
• Rotatable Bonds: 6