2,3,4-trimethoxy-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase ID: 417081
• Molecular Formular: C24H24N2O5
• Molecular Mass: 420.45776
• Monoisotopic Mass: 420.16852188
• SMILES: c1(c(c(c(cc1)OC)OC)OC)C(=O)NCC1Oc2c(c3ccncc3)cccc2C1
• Canonical SMILES: COc1ccc(c(c1OC)OC)C(=O)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C24H24N2O5/c1-28-20-8-7-19(22(29-2)23(20)30-3)24(27)26-14-17-13-16-5-4-6-18(21(16)31-17)15-9-11-25-12-10-15/h4-12,17H,13-14H2,1-3H3,(H,26,27)
• InChIKey: OWCNEXSWCDKHFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4-trimethoxy-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC Traditional name: 2,3,4-trimethoxy-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• Synonyms: 2,3,4-trimethoxy-N-{[7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.916802
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6953802
• LogD (pH = 7.4): 2.747095
• Log P: 2.7478065
• Molar Refractivity: 115.934 cm^3
• Polarizability: 45.828426 Å^3
• Polar Surface Area: 78.91 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: 2.81
• LOG S: -5.65
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 4