ethyl 1-[2-(methylsulfamoyl)ethyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

• ChemBase ID: 859877
• Molecular Formular: C17H20N2O6S
• Molecular Mass: 380.4155
• Monoisotopic Mass: 380.10420737
• SMILES: c1(c(=O)c(cn(c1)CCS(=O)(=O)NC)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(CCS(=O)(=O)NC)cc(c1=O)Oc1ccccc1
• InChI: InChI=1S/C17H20N2O6S/c1-3-24-17(21)14-11-19(9-10-26(22,23)18-2)12-15(16(14)20)25-13-7-5-4-6-8-13/h4-8,11-12,18H,3,9-10H2,1-2H3
• InChIKey: OJEDMPCFSVXDNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[2-(methylsulfamoyl)ethyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[2-(methylsulfamoyl)ethyl]-4-oxo-5-phenoxypyridine-3-carboxylate
• Synonyms: ethyl 1-{2-[(methylamino)sulfonyl]ethyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.433321
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2061965
• LogD (pH = 7.4): 1.2061614
• Log P: 1.206197
• Molar Refractivity: 95.8488 cm^3
• Polarizability: 37.42575 Å^3
• Polar Surface Area: 102.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.64
• LOG S: -1.51
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 8