2-(3,4-dimethoxyphenyl)-N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase ID: 375125
• Molecular Formular: C26H27NO6S
• Molecular Mass: 481.56068
• Monoisotopic Mass: 481.15590859
• SMILES: S(=O)(=O)(c1ccc(c2cc3c(OC(C3)CNC(=O)Cc3cc(c(cc3)OC)OC)cc2)cc1)C
• Canonical SMILES: COc1ccc(cc1OC)CC(=O)NCC1Oc2c(C1)cc(cc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C26H27NO6S/c1-31-24-10-4-17(12-25(24)32-2)13-26(28)27-16-21-15-20-14-19(7-11-23(20)33-21)18-5-8-22(9-6-18)34(3,29)30/h4-12,14,21H,13,15-16H2,1-3H3,(H,27,28)
• InChIKey: TWFXACQNZAVXNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• Synonyms: 2-(3,4-dimethoxyphenyl)-N-({5-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.115284
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.943624
• LogD (pH = 7.4): 2.943624
• Log P: 2.943624
• Molar Refractivity: 129.6827 cm^3
• Polarizability: 52.235935 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.89
• LOG S: -5.34
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 5