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

• ChemBase ID: 347059
• Molecular Formular: C25H25NO6S
• Molecular Mass: 467.5341
• Monoisotopic Mass: 467.14025853
• SMILES: S(=O)(=O)(c1ccc(c2cc3c(OC(C3)CNC(=O)c3c(c(OC)ccc3)OC)cc2)cc1)C
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC1Cc2c(O1)ccc(c2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C25H25NO6S/c1-30-23-6-4-5-21(24(23)31-2)25(27)26-15-19-14-18-13-17(9-12-22(18)32-19)16-7-10-20(11-8-16)33(3,28)29/h4-13,19H,14-15H2,1-3H3,(H,26,27)
• InChIKey: DKNAYEVNRDZQEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7894335
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9634588
• LogD (pH = 7.4): 2.9634585
• Log P: 2.9634588
• Molar Refractivity: 125.6313 cm^3
• Polarizability: 50.182583 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.05
• LOG S: -5.67
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 4