N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 657416
• Molecular Formular: C18H20N2O4S
• Molecular Mass: 360.4274
• Monoisotopic Mass: 360.11437813
• SMILES: c1(C(=O)N(C2CS(=O)(=O)CC2)CC)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: CCN(C(=O)c1ccc([nH]c1=O)c1ccccc1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H20N2O4S/c1-2-20(14-10-11-25(23,24)12-14)18(22)15-8-9-16(19-17(15)21)13-6-4-3-5-7-13/h3-9,14H,2,10-12H2,1H3,(H,19,21)
• InChIKey: SLFDVBOZYNCFQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• Synonyms: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-2-oxo-6-phenyl-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.109075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.32069936
• LogD (pH = 7.4): -0.3214404
• Log P: -0.32068938
• Molar Refractivity: 96.7179 cm^3
• Polarizability: 37.173542 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.05
• LOG S: -3.1
• Polar Surface Area: 87.31 Å^2
• Rotatable Bonds: 4