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

• ChemBase ID: 355612
• Molecular Formular: C24H24N2O3
• Molecular Mass: 388.45896
• Monoisotopic Mass: 388.17869264
• SMILES: c12OC(Cc2cccc1c1cnccc1)CNC(=O)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCC(=O)NCC1Cc2c(O1)c(ccc2)c1cccnc1
• InChI: InChI=1S/C24H24N2O3/c1-28-20-10-7-17(8-11-20)9-12-23(27)26-16-21-14-18-4-2-6-22(24(18)29-21)19-5-3-13-25-15-19/h2-8,10-11,13,15,21H,9,12,14,16H2,1H3,(H,26,27)
• InChIKey: JBVZKJYCQGALQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.424368
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.444087
• LogD (pH = 7.4): 3.4872963
• Log P: 3.487883
• Molar Refractivity: 111.66 cm^3
• Polarizability: 44.71638 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.68
• LOG S: -5.6
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 6