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

• ChemBase ID: 587484
• Molecular Formular: C25H24N2O4
• Molecular Mass: 416.46906
• Monoisotopic Mass: 416.17360726
• SMILES: c12OC(Cc2cccc1c1cnccc1)CNC(=O)/C=C/c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)/C=C/C(=O)NCC1Cc2c(O1)c(ccc2)c1cccnc1
• InChI: InChI=1S/C25H24N2O4/c1-29-22-10-8-17(13-23(22)30-2)9-11-24(28)27-16-20-14-18-5-3-7-21(25(18)31-20)19-6-4-12-26-15-19/h3-13,15,20H,14,16H2,1-2H3,(H,27,28)/b11-9+
• InChIKey: MFFWUUVVXJPLAF-PKNBQFBNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.265561
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3669386
• LogD (pH = 7.4): 3.4101484
• Log P: 3.4107354
• Molar Refractivity: 119.2165 cm^3
• Polarizability: 47.054054 Å^3
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.95
• LOG S: -6.21
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 5