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

• ChemBase ID: 521069
• Molecular Formular: C27H22FN3O2
• Molecular Mass: 439.4808832
• Monoisotopic Mass: 439.16960518
• SMILES: c12c(c3cncnc3)cc(cc1CC(O2)CNC(=O)Cc1ccc(c2ccccc2)cc1)F
• Canonical SMILES: O=C(Cc1ccc(cc1)c1ccccc1)NCC1Cc2c(O1)c(cc(c2)F)c1cncnc1
• InChI: InChI=1S/C27H22FN3O2/c28-23-11-21-12-24(33-27(21)25(13-23)22-14-29-17-30-15-22)16-31-26(32)10-18-6-8-20(9-7-18)19-4-2-1-3-5-19/h1-9,11,13-15,17,24H,10,12,16H2,(H,31,32)
• InChIKey: YXXWQBFFLNUUIZ-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-(4-phenylphenyl)acetamide
• IUPAC Traditional name: N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(4-phenylphenyl)acetamide
• Synonyms: 2-(4-biphenylyl)-N-{[5-fluoro-7-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.799546
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.285059
• LogD (pH = 7.4): 4.2850747
• Log P: 4.285075
• Molar Refractivity: 124.7696 cm^3
• Polarizability: 50.068623 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.55
• LOG S: -7.01
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6