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

• ChemBase ID: 332701
• Molecular Formular: C26H27NO7S
• Molecular Mass: 497.56008
• Monoisotopic Mass: 497.15082321
• SMILES: c1(c(c(c(cc1)OC)OC)OC)C(=O)NCC1Oc2c(cc(c3ccc(S(=O)(=O)C)cc3)cc2)C1
• Canonical SMILES: COc1ccc(c(c1OC)OC)C(=O)NCC1Oc2c(C1)cc(cc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C26H27NO7S/c1-31-23-12-10-21(24(32-2)25(23)33-3)26(28)27-15-19-14-18-13-17(7-11-22(18)34-19)16-5-8-20(9-6-16)35(4,29)30/h5-13,19H,14-15H2,1-4H3,(H,27,28)
• InChIKey: DQCWMKVXXCYMCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.916801
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.8057873
• LogD (pH = 7.4): 2.8057873
• Log P: 2.8057876
• Molar Refractivity: 132.0945 cm^3
• Polarizability: 52.709377 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.65
• LOG S: -5.92
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 4