N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,4-difluorobenzamide

• ChemBase ID: 321072
• Molecular Formular: C22H18F3N3O2
• Molecular Mass: 413.3924296
• Monoisotopic Mass: 413.13511149
• SMILES: c1(c2c(cc(c1)F)CC(O2)CNC(=O)c1c(cc(cc1)F)F)c1nc(cnc1C)C
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1nc(C)cnc1C)CNC(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C22H18F3N3O2/c1-11-9-26-12(2)20(28-11)18-7-15(24)5-13-6-16(30-21(13)18)10-27-22(29)17-4-3-14(23)8-19(17)25/h3-5,7-9,16H,6,10H2,1-2H3,(H,27,29)
• InChIKey: BJOFFWGSRCHYEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,4-difluorobenzamide
• IUPAC Traditional name: N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,4-difluorobenzamide
• Synonyms: N-{[7-(3,6-dimethyl-2-pyrazinyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,4-difluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0477915
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.079828
• LogD (pH = 7.4): 3.0798433
• Log P: 3.0798442
• Molar Refractivity: 103.8477 cm^3
• Polarizability: 39.97103 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.73
• LOG S: -6.76
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4