N-(2-methanesulfonylethyl)-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide

• ChemBase ID: 399734
• Molecular Formular: C16H21NO4S
• Molecular Mass: 323.40724
• Monoisotopic Mass: 323.11912916
• SMILES: c12c(c(co1)CC(=O)NCCS(=O)(=O)C)c(cc(c2C)C)C
• Canonical SMILES: O=C(Cc1coc2c1c(C)cc(c2C)C)NCCS(=O)(=O)C
• InChI: InChI=1S/C16H21NO4S/c1-10-7-11(2)15-13(9-21-16(15)12(10)3)8-14(18)17-5-6-22(4,19)20/h7,9H,5-6,8H2,1-4H3,(H,17,18)
• InChIKey: GSDPAHHODNUUJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.22042
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4068077
• LogD (pH = 7.4): 1.4068077
• Log P: 1.4068077
• Molar Refractivity: 86.1166 cm^3
• Polarizability: 34.58505 Å^3
• Polar Surface Area: 76.38 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: 1.5
• LOG S: -2.84
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5