N-[(4-ethoxyphenyl)methyl]-2-methanesulfonyl-N-(2-methoxyethyl)acetamide

• ChemBase ID: 750715
• Molecular Formular: C15H23NO5S
• Molecular Mass: 329.41182
• Monoisotopic Mass: 329.12969384
• SMILES: S(=O)(=O)(CC(=O)N(Cc1ccc(cc1)OCC)CCOC)C
• Canonical SMILES: COCCN(C(=O)CS(=O)(=O)C)Cc1ccc(cc1)OCC
• InChI: InChI=1S/C15H23NO5S/c1-4-21-14-7-5-13(6-8-14)11-16(9-10-20-2)15(17)12-22(3,18)19/h5-8H,4,9-12H2,1-3H3
• InChIKey: NHAILFSQIKGXCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethoxyphenyl)methyl]-2-methanesulfonyl-N-(2-methoxyethyl)acetamide
• IUPAC Traditional name: N-[(4-ethoxyphenyl)methyl]-2-methanesulfonyl-N-(2-methoxyethyl)acetamide
• Synonyms: N-(4-ethoxybenzyl)-N-(2-methoxyethyl)-2-(methylsulfonyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.528229
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.15021682
• LogD (pH = 7.4): 0.11948742
• Log P: 0.15062304
• Molar Refractivity: 84.8521 cm^3
• Polarizability: 33.69764 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.02
• LOG S: -3.52
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 9