2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[2-(2-methylpropanesulfonyl)ethyl]acetamide

• ChemBase ID: 846499
• Molecular Formular: C18H25NO4S
• Molecular Mass: 351.4604
• Monoisotopic Mass: 351.15042929
• SMILES: c1(c2c(oc1)cc(cc2C)C)CC(=O)NCCS(=O)(=O)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)Cc1coc2c1c(C)cc(c2)C)C
• InChI: InChI=1S/C18H25NO4S/c1-12(2)11-24(21,22)6-5-19-17(20)9-15-10-23-16-8-13(3)7-14(4)18(15)16/h7-8,10,12H,5-6,9,11H2,1-4H3,(H,19,20)
• InChIKey: ONXINPNTZNBBLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[2-(2-methylpropanesulfonyl)ethyl]acetamide
• IUPAC Traditional name: 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[2-(2-methylpropanesulfonyl)ethyl]acetamide
• Synonyms: 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[2-(isobutylsulfonyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.318473
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2898786
• LogD (pH = 7.4): 2.2898786
• Log P: 2.2898786
• Molar Refractivity: 94.7366 cm^3
• Polarizability: 38.34051 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.45
• LOG S: -3.85
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 7