N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1,1-dioxo-1λ6-thiane-4-carboxamide

• ChemBase ID: 357566
• Molecular Formular: C20H24N2O4S
• Molecular Mass: 388.48056
• Monoisotopic Mass: 388.14567826
• SMILES: S1(=O)(=O)CCC(C(=O)NCc2c(Oc3c(cccc3C)C)nccc2)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)CC1)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C20H24N2O4S/c1-14-5-3-6-15(2)18(14)26-20-17(7-4-10-21-20)13-22-19(23)16-8-11-27(24,25)12-9-16/h3-7,10,16H,8-9,11-13H2,1-2H3,(H,22,23)
• InChIKey: AEKNYUACQMGVMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1,1-dioxo-1λ^6-thiane-4-carboxamide
• IUPAC Traditional name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1,1-dioxo-1λ^6-thiane-4-carboxamide
• Synonyms: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}tetrahydro-2H-thiopyran-4-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.868876
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1215742
• LogD (pH = 7.4): 2.121638
• Log P: 2.121639
• Molar Refractivity: 104.5602 cm^3
• Polarizability: 40.847904 Å^3
• Polar Surface Area: 85.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.06
• LOG S: -2.94
• Polar Surface Area: 85.36 Å^2
• Rotatable Bonds: 5