N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,5-difluorobenzamide

• ChemBase ID: 428668
• Molecular Formular: C24H19F2NO3
• Molecular Mass: 407.4093664
• Monoisotopic Mass: 407.13329991
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4c(C(=O)C)cccc4)cc3)C2)c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)NCC1Oc2c(C1)cc(cc2)c1ccccc1C(=O)C)F
• InChI: InChI=1S/C24H19F2NO3/c1-14(28)19-4-2-3-5-20(19)15-6-9-23-16(10-15)11-18(30-23)13-27-24(29)21-12-17(25)7-8-22(21)26/h2-10,12,18H,11,13H2,1H3,(H,27,29)
• InChIKey: HDNIEJYXJDLSNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,5-difluorobenzamide
• IUPAC Traditional name: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,5-difluorobenzamide
• Synonyms: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,5-difluorobenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 4.44
• LOG S: -6.82
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 109.5369 cm^3
• Polarizability: 42.215904 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.595564
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.281544
• LogD (pH = 7.4): 4.281542
• Log P: 4.281544