(2E)-3-(3,4-dimethoxyphenyl)-N-{[7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}prop-2-enamide

• ChemBase ID: 370567
• Molecular Formular: C26H27N3O5
• Molecular Mass: 461.50968
• Monoisotopic Mass: 461.19507098
• SMILES: c12c(c3nnc(cc3)OC)cc(cc1CC(O2)CNC(=O)/C=C/c1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1ccc(nn1)c1cc(C)cc2c1OC(C2)CNC(=O)/C=C/c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C26H27N3O5/c1-16-11-18-14-19(34-26(18)20(12-16)21-7-10-25(33-4)29-28-21)15-27-24(30)9-6-17-5-8-22(31-2)23(13-17)32-3/h5-13,19H,14-15H2,1-4H3,(H,27,30)/b9-6+
• InChIKey: GWMPNSBHDHZBLY-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,4-dimethoxyphenyl)-N-{[7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}prop-2-enamide
• IUPAC Traditional name: (2E)-3-(3,4-dimethoxyphenyl)-N-{[7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}prop-2-enamide
• Synonyms: (2E)-3-(3,4-dimethoxyphenyl)-N-{[7-(6-methoxy-3-pyridazinyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.042434
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.767021
• LogD (pH = 7.4): 3.7670233
• Log P: 3.7670233
• Molar Refractivity: 130.5257 cm^3
• Polarizability: 50.446415 Å^3
• Polar Surface Area: 91.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.01
• LOG S: -6.64
• Polar Surface Area: 91.8 Å^2
• Rotatable Bonds: 5