N-[2-(ethanesulfonyl)ethyl]-5-ethyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 712268
• Molecular Formular: C10H16N2O4S
• Molecular Mass: 260.31004
• Monoisotopic Mass: 260.083078
• SMILES: c1(noc(c1)CC)C(=O)NCCS(=O)(=O)CC
• Canonical SMILES: CCc1onc(c1)C(=O)NCCS(=O)(=O)CC
• InChI: InChI=1S/C10H16N2O4S/c1-3-8-7-9(12-16-8)10(13)11-5-6-17(14,15)4-2/h7H,3-6H2,1-2H3,(H,11,13)
• InChIKey: ODIWIMRTNMEEGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(ethanesulfonyl)ethyl]-5-ethyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[2-(ethanesulfonyl)ethyl]-5-ethyl-1,2-oxazole-3-carboxamide
• Synonyms: 5-ethyl-N-[2-(ethylsulfonyl)ethyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.402687
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29126874
• LogD (pH = 7.4): -0.2912725
• Log P: -0.29126868
• Molar Refractivity: 63.5098 cm^3
• Polarizability: 24.451208 Å^3
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.63
• LOG S: -1.87
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 6