(2E)-3-(2,4-difluorophenyl)-N-{[5-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}prop-2-enamide

• ChemBase ID: 335322
• Molecular Formular: C24H20F2N2O2
• Molecular Mass: 406.4246064
• Monoisotopic Mass: 406.14928433
• SMILES: c12c(OC(C2)CNC(=O)/C=C/c2c(cc(cc2)F)F)ccc(c2ncccc2C)c1
• Canonical SMILES: O=C(/C=C/c1ccc(cc1F)F)NCC1Cc2c(O1)ccc(c2)c1ncccc1C
• InChI: InChI=1S/C24H20F2N2O2/c1-15-3-2-10-27-24(15)17-5-8-22-18(11-17)12-20(30-22)14-28-23(29)9-6-16-4-7-19(25)13-21(16)26/h2-11,13,20H,12,14H2,1H3,(H,28,29)/b9-6+
• InChIKey: KHWOQJIOOJBQDU-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2,4-difluorophenyl)-N-{[5-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}prop-2-enamide
• IUPAC Traditional name: (2E)-3-(2,4-difluorophenyl)-N-{[5-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}prop-2-enamide
• Synonyms: (2E)-3-(2,4-difluorophenyl)-N-{[5-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.23327
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.796597
• LogD (pH = 7.4): 4.909095
• Log P: 4.9107533
• Molar Refractivity: 111.3921 cm^3
• Polarizability: 43.067524 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: 4.99
• LOG S: -7.2
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5