2-(2-oxo-1,2-dihydropyridin-1-yl)-N-[2-(propane-2-sulfonyl)ethyl]acetamide

• ChemBase ID: 821248
• Molecular Formular: C12H18N2O4S
• Molecular Mass: 286.34732
• Monoisotopic Mass: 286.09872807
• SMILES: S(=O)(=O)(CCNC(=O)Cn1c(=O)cccc1)C(C)C
• Canonical SMILES: O=C(Cn1ccccc1=O)NCCS(=O)(=O)C(C)C
• InChI: InChI=1S/C12H18N2O4S/c1-10(2)19(17,18)8-6-13-11(15)9-14-7-4-3-5-12(14)16/h3-5,7,10H,6,8-9H2,1-2H3,(H,13,15)
• InChIKey: ZVWCKMFIWZZAHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-1,2-dihydropyridin-1-yl)-N-[2-(propane-2-sulfonyl)ethyl]acetamide
• IUPAC Traditional name: 2-(2-oxopyridin-1-yl)-N-[2-(propane-2-sulfonyl)ethyl]acetamide
• Synonyms: N-[2-(isopropylsulfonyl)ethyl]-2-(2-oxopyridin-1(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.012535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1072913
• LogD (pH = 7.4): -1.1072913
• Log P: -1.1072913
• Molar Refractivity: 72.8143 cm^3
• Polarizability: 28.290867 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: -1.28
• LOG S: -1.5
• Polar Surface Area: 85.24 Å^2
• Rotatable Bonds: 6