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

• ChemBase ID: 670995
• Molecular Formular: C23H22N2O4
• Molecular Mass: 390.43178
• Monoisotopic Mass: 390.15795719
• SMILES: c12OC(Cc2cccc1c1cnccc1)CNC(=O)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)NCC1Cc2c(O1)c(ccc2)c1cccnc1
• InChI: InChI=1S/C23H22N2O4/c1-27-17-8-9-20(21(12-17)28-2)23(26)25-14-18-11-15-5-3-7-19(22(15)29-18)16-6-4-10-24-13-16/h3-10,12-13,18H,11,14H2,1-2H3,(H,25,26)
• InChIKey: OOCWWFBQJRCCCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.211614
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8616815
• LogD (pH = 7.4): 2.9048908
• Log P: 2.9054778
• Molar Refractivity: 109.4708 cm^3
• Polarizability: 43.31209 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: 3.56
• LOG S: -5.27
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 4