(2E)-3-(2-chlorophenyl)-N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}prop-2-enamide

• ChemBase ID: 368865
• Molecular Formular: C23H19ClFN3O3
• Molecular Mass: 439.8666632
• Monoisotopic Mass: 439.10989738
• SMILES: c12c(c3nnc(cc3)OC)cc(cc1CC(O2)CNC(=O)/C=C/c1c(Cl)cccc1)F
• Canonical SMILES: COc1ccc(nn1)c1cc(F)cc2c1OC(C2)CNC(=O)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C23H19ClFN3O3/c1-30-22-9-7-20(27-28-22)18-12-16(25)10-15-11-17(31-23(15)18)13-26-21(29)8-6-14-4-2-3-5-19(14)24/h2-10,12,17H,11,13H2,1H3,(H,26,29)/b8-6+
• InChIKey: JIYJZKGLVUDPQK-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-chlorophenyl)-N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}prop-2-enamide
• IUPAC Traditional name: (2E)-3-(2-chlorophenyl)-N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}prop-2-enamide
• Synonyms: (2E)-3-(2-chlorophenyl)-N-{[5-fluoro-7-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.953755
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.315689
• LogD (pH = 7.4): 4.315691
• Log P: 4.315691
• Molar Refractivity: 117.5793 cm^3
• Polarizability: 45.185623 Å^3
• Polar Surface Area: 73.34 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: 4.76
• LOG S: -7.23
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 5