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

• ChemBase ID: 374369
• Molecular Formular: C21H18FN3O3
• Molecular Mass: 379.3843232
• Monoisotopic Mass: 379.13321967
• SMILES: c12c(c3cncnc3)cc(cc1CC(O2)CNC(=O)COc1ccccc1)F
• Canonical SMILES: O=C(COc1ccccc1)NCC1Cc2c(O1)c(cc(c2)F)c1cncnc1
• InChI: InChI=1S/C21H18FN3O3/c22-16-6-14-7-18(11-25-20(26)12-27-17-4-2-1-3-5-17)28-21(14)19(8-16)15-9-23-13-24-10-15/h1-6,8-10,13,18H,7,11-12H2,(H,25,26)
• InChIKey: PFLPHMGMDMKBOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.242424
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3203974
• LogD (pH = 7.4): 2.3204126
• Log P: 2.3204134
• Molar Refractivity: 100.8736 cm^3
• Polarizability: 39.78224 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.84
• LOG S: -4.46
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 6