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

• ChemBase ID: 765115
• Molecular Formular: C16H26N2O4S
• Molecular Mass: 342.45364
• Monoisotopic Mass: 342.16132832
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)NCCS(=O)(=O)CC(C)C
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)NCCS(=O)(=O)CC(C)C)C
• InChI: InChI=1S/C16H26N2O4S/c1-6-18-13(5)9-12(4)14(16(18)20)15(19)17-7-8-23(21,22)10-11(2)3/h9,11H,6-8,10H2,1-5H3,(H,17,19)
• InChIKey: SLNBXRSPRXXBIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.104195
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.12294117
• LogD (pH = 7.4): 0.12294136
• Log P: 0.12294137
• Molar Refractivity: 92.3135 cm^3
• Polarizability: 35.61536 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: 0.84
• LOG S: -2.41
• Polar Surface Area: 85.24 Å^2
• Rotatable Bonds: 7