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

• ChemBase ID: 523320
• Molecular Formular: C23H22FN3O4
• Molecular Mass: 423.4368832
• Monoisotopic Mass: 423.15943442
• SMILES: c12c(c3cncnc3)cc(cc1CC(O2)CNC(=O)Cc1cc(c(cc1)OC)OC)F
• Canonical SMILES: COc1ccc(cc1OC)CC(=O)NCC1Cc2c(O1)c(cc(c2)F)c1cncnc1
• InChI: InChI=1S/C23H22FN3O4/c1-29-20-4-3-14(5-21(20)30-2)6-22(28)27-12-18-8-15-7-17(24)9-19(23(15)31-18)16-10-25-13-26-11-16/h3-5,7,9-11,13,18H,6,8,12H2,1-2H3,(H,27,28)
• InChIKey: OMFIFZAXBDFQIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.411586
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3224912
• LogD (pH = 7.4): 2.322507
• Log P: 2.3225071
• Molar Refractivity: 112.5598 cm^3
• Polarizability: 44.148197 Å^3
• Polar Surface Area: 82.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.32
• LOG S: -4.96
• Polar Surface Area: 82.57 Å^2
• Rotatable Bonds: 5