6-ethyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 459029
• Molecular Formular: C18H21FN2O4S
• Molecular Mass: 380.4337432
• Monoisotopic Mass: 380.12060638
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)NCCS(=O)(=O)c1ccc(cc1)F
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H21FN2O4S/c1-4-16-12(2)11-15(18(23)21(16)3)17(22)20-9-10-26(24,25)14-7-5-13(19)6-8-14/h5-8,11H,4,9-10H2,1-3H3,(H,20,22)
• InChIKey: UVNCJASNMKYPMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-ethyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]-1,5-dimethyl-2-oxopyridine-3-carboxamide
• Synonyms: 6-ethyl-N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.072396
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1493913
• LogD (pH = 7.4): 1.1493914
• Log P: 1.1493914
• Molar Refractivity: 98.1727 cm^3
• Polarizability: 37.508244 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: 1.44
• LOG S: -3.2
• Polar Surface Area: 85.24 Å^2
• Rotatable Bonds: 6