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

• ChemBase ID: 345829
• Molecular Formular: C25H20FN3O4
• Molecular Mass: 445.4424032
• Monoisotopic Mass: 445.14378436
• SMILES: c12c(c3ncccn3)ccc(c1CC(O2)CNC(=O)c1oc(cc1)c1ccc(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)NCC1Cc2c(O1)c(ccc2F)c1ncccn1
• InChI: InChI=1S/C25H20FN3O4/c1-31-16-5-3-15(4-6-16)21-9-10-22(33-21)25(30)29-14-17-13-19-20(26)8-7-18(23(19)32-17)24-27-11-2-12-28-24/h2-12,17H,13-14H2,1H3,(H,29,30)
• InChIKey: WOQTZMXNVURHIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.548302
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6416113
• LogD (pH = 7.4): 3.641627
• Log P: 3.6416273
• Molar Refractivity: 129.7247 cm^3
• Polarizability: 46.70854 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.13
• LOG S: -6.54
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 5