N-[2-(ethanesulfonyl)ethyl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide

• ChemBase ID: 774045
• Molecular Formular: C17H23NO4S
• Molecular Mass: 337.43382
• Monoisotopic Mass: 337.13477922
• SMILES: c12c(c(co1)CC(=O)NCCS(=O)(=O)CC)c(cc(c2C)C)C
• Canonical SMILES: CCS(=O)(=O)CCNC(=O)Cc1coc2c1c(C)cc(c2C)C
• InChI: InChI=1S/C17H23NO4S/c1-5-23(20,21)7-6-18-15(19)9-14-10-22-17-13(4)11(2)8-12(3)16(14)17/h8,10H,5-7,9H2,1-4H3,(H,18,19)
• InChIKey: ZIPAGIFXGKPKQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(ethanesulfonyl)ethyl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide
• IUPAC Traditional name: N-[2-(ethanesulfonyl)ethyl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide
• Synonyms: N-[2-(ethylsulfonyl)ethyl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2831545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9158049
• LogD (pH = 7.4): 1.9158049
• Log P: 1.9158049
• Molar Refractivity: 90.7822 cm^3
• Polarizability: 36.42422 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.03
• LOG S: -3.39
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 6