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

• ChemBase ID: 370433
• Molecular Formular: C24H24N2O4
• Molecular Mass: 404.45836
• Monoisotopic Mass: 404.17360726
• SMILES: c12c(c3ncccc3C)cccc2CC(O1)CNC(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)C(=O)NCC1Cc2c(O1)c(ccc2)c1ncccc1C
• InChI: InChI=1S/C24H24N2O4/c1-15-6-5-11-25-22(15)19-8-4-7-16-12-18(30-23(16)19)14-26-24(27)17-9-10-20(28-2)21(13-17)29-3/h4-11,13,18H,12,14H2,1-3H3,(H,26,27)
• InChIKey: JEUAIKKBESSPSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681942
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.786344
• LogD (pH = 7.4): 3.8045125
• Log P: 3.8047495
• Molar Refractivity: 114.14 cm^3
• Polarizability: 45.07884 Å^3
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.68
• LOG S: -5.77
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 4