N-[2-(2-ethoxyphenoxy)ethyl]-2-methanesulfonyl-N-methylacetamide

• ChemBase ID: 679498
• Molecular Formular: C14H21NO5S
• Molecular Mass: 315.38524
• Monoisotopic Mass: 315.11404378
• SMILES: S(=O)(=O)(CC(=O)N(CCOc1c(OCC)cccc1)C)C
• Canonical SMILES: CCOc1ccccc1OCCN(C(=O)CS(=O)(=O)C)C
• InChI: InChI=1S/C14H21NO5S/c1-4-19-12-7-5-6-8-13(12)20-10-9-15(2)14(16)11-21(3,17)18/h5-8H,4,9-11H2,1-3H3
• InChIKey: USBCTCFTGJQHTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-ethoxyphenoxy)ethyl]-2-methanesulfonyl-N-methylacetamide
• IUPAC Traditional name: N-[2-(2-ethoxyphenoxy)ethyl]-2-methanesulfonyl-N-methylacetamide
• Synonyms: N-[2-(2-ethoxyphenoxy)ethyl]-N-methyl-2-(methylsulfonyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.555039
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.116793126
• LogD (pH = 7.4): 0.08784177
• Log P: 0.117175035
• Molar Refractivity: 79.7482 cm^3
• Polarizability: 31.856146 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.12
• LOG S: -3.51
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 8