3-(3,4-dimethoxyphenyl)-N-{[5-fluoro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase ID: 463158
• Molecular Formular: C24H24FN3O4
• Molecular Mass: 437.4634632
• Monoisotopic Mass: 437.17508448
• SMILES: c12c(c3nccnc3)cc(cc1CC(O2)CNC(=O)CCc1cc(c(cc1)OC)OC)F
• Canonical SMILES: COc1ccc(cc1OC)CCC(=O)NCC1Cc2c(O1)c(cc(c2)F)c1nccnc1
• InChI: InChI=1S/C24H24FN3O4/c1-30-21-5-3-15(9-22(21)31-2)4-6-23(29)28-13-18-11-16-10-17(25)12-19(24(16)32-18)20-14-26-7-8-27-20/h3,5,7-10,12,14,18H,4,6,11,13H2,1-2H3,(H,28,29)
• InChIKey: PGGKPXORRORECB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-N-{[5-fluoro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-N-{[5-fluoro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• Synonyms: 3-(3,4-dimethoxyphenyl)-N-{[5-fluoro-7-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.539095
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.641089
• LogD (pH = 7.4): 2.6410916
• Log P: 2.6410916
• Molar Refractivity: 115.8107 cm^3
• Polarizability: 45.98534 Å^3
• Polar Surface Area: 82.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.9
• LOG S: -5.09
• Polar Surface Area: 82.57 Å^2
• Rotatable Bonds: 6