(2E)-N-{[5-chloro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-fluorophenyl)prop-2-enamide

• ChemBase ID: 318099
• Molecular Formular: C22H17ClFN3O2
• Molecular Mass: 409.8406832
• Monoisotopic Mass: 409.0993327
• SMILES: c12c(c3nccnc3)cc(cc1CC(O2)CNC(=O)/C=C/c1c(F)cccc1)Cl
• Canonical SMILES: O=C(/C=C/c1ccccc1F)NCC1Cc2c(O1)c(cc(c2)Cl)c1cnccn1
• InChI: InChI=1S/C22H17ClFN3O2/c23-16-9-15-10-17(29-22(15)18(11-16)20-13-25-7-8-26-20)12-27-21(28)6-5-14-3-1-2-4-19(14)24/h1-9,11,13,17H,10,12H2,(H,27,28)/b6-5+
• InChIKey: QBJFBKNPCYAAPW-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{[5-chloro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-fluorophenyl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-{[5-chloro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-fluorophenyl)prop-2-enamide
• Synonyms: (2E)-N-{[5-chloro-7-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-fluorophenyl)acrylamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6409988
• LogD (pH = 7.4): 3.6410022
• Log P: 3.6410024
• Molar Refractivity: 108.7824 cm^3
• Polarizability: 42.63508 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.047906

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.5
• LOG S: -6.63
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5