(2E)-N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(4-fluorophenyl)prop-2-enamide

• ChemBase ID: 317852
• Molecular Formular: C22H17ClFN3O2
• Molecular Mass: 409.8406832
• Monoisotopic Mass: 409.0993327
• SMILES: c12c(cc(cc2Cl)c2nccnc2)CC(O1)CNC(=O)/C=C/c1ccc(F)cc1
• Canonical SMILES: O=C(/C=C/c1ccc(cc1)F)NCC1Cc2c(O1)c(Cl)cc(c2)c1cnccn1
• InChI: InChI=1S/C22H17ClFN3O2/c23-19-11-15(20-13-25-7-8-26-20)9-16-10-18(29-22(16)19)12-27-21(28)6-3-14-1-4-17(24)5-2-14/h1-9,11,13,18H,10,12H2,(H,27,28)/b6-3+
• InChIKey: GTKHHPMQILPCAS-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(4-fluorophenyl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(4-fluorophenyl)prop-2-enamide
• Synonyms: (2E)-N-{[7-chloro-5-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(4-fluorophenyl)acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.962203
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.640996
• LogD (pH = 7.4): 3.6410022
• Log P: 3.6410024
• Molar Refractivity: 108.7824 cm^3
• Polarizability: 42.65295 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.49
• LOG S: -6.98
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5