1-ethyl-N-[2-(2-methylpropanesulfonyl)ethyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 722037
• Molecular Formular: C14H22N2O4S
• Molecular Mass: 314.40048
• Monoisotopic Mass: 314.13002819
• SMILES: S(=O)(=O)(CCNC(=O)c1cc(=O)n(cc1)CC)CC(C)C
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCCS(=O)(=O)CC(C)C
• InChI: InChI=1S/C14H22N2O4S/c1-4-16-7-5-12(9-13(16)17)14(18)15-6-8-21(19,20)10-11(2)3/h5,7,9,11H,4,6,8,10H2,1-3H3,(H,15,18)
• InChIKey: LHFKYHLVCUYLLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[2-(2-methylpropanesulfonyl)ethyl]-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: 1-ethyl-N-[2-(2-methylpropanesulfonyl)ethyl]-2-oxopyridine-4-carboxamide
• Synonyms: 1-ethyl-N-[2-(isobutylsulfonyl)ethyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.230114
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.47468227
• LogD (pH = 7.4): -0.47468185
• Log P: -0.47468182
• Molar Refractivity: 82.1373 cm^3
• Polarizability: 31.95008 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.34
• LOG S: -2.51
• Polar Surface Area: 85.24 Å^2
• Rotatable Bonds: 7