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

• ChemBase ID: 317525
• Molecular Formular: C23H19FN2O2
• Molecular Mass: 374.4075632
• Monoisotopic Mass: 374.14305608
• SMILES: c12OC(Cc2cccc1c1ccncc1)CNC(=O)/C=C/c1ccc(F)cc1
• Canonical SMILES: O=C(/C=C/c1ccc(cc1)F)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C23H19FN2O2/c24-19-7-4-16(5-8-19)6-9-22(27)26-15-20-14-18-2-1-3-21(23(18)28-20)17-10-12-25-13-11-17/h1-13,20H,14-15H2,(H,26,27)/b9-6+
• InChIKey: JDVFPYYDKRUAKZ-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.826942
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8163528
• LogD (pH = 7.4): 3.8680685
• Log P: 3.8687797
• Molar Refractivity: 106.5065 cm^3
• Polarizability: 41.659374 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.44
• LOG S: -6.85
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5