2-[2-(4-methanesulfonylphenyl)-4-methylphenoxy]acetamide

• ChemBase ID: 536688
• Molecular Formular: C16H17NO4S
• Molecular Mass: 319.37548
• Monoisotopic Mass: 319.08782903
• SMILES: S(=O)(=O)(c1ccc(c2c(OCC(=O)N)ccc(c2)C)cc1)C
• Canonical SMILES: NC(=O)COc1ccc(cc1c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C16H17NO4S/c1-11-3-8-15(21-10-16(17)18)14(9-11)12-4-6-13(7-5-12)22(2,19)20/h3-9H,10H2,1-2H3,(H2,17,18)
• InChIKey: XXSMWPCSXDJLTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-methanesulfonylphenyl)-4-methylphenoxy]acetamide
• IUPAC Traditional name: 2-[2-(4-methanesulfonylphenyl)-4-methylphenoxy]acetamide
• Synonyms: 2-{[5-methyl-4'-(methylsulfonyl)biphenyl-2-yl]oxy}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.307002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4875705
• LogD (pH = 7.4): 1.4875705
• Log P: 1.4875705
• Molar Refractivity: 84.609 cm^3
• Polarizability: 34.58148 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.9
• LOG S: -2.3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 5