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

• ChemBase ID: 497657
• Molecular Formular: C24H19F2NO3
• Molecular Mass: 407.4093664
• Monoisotopic Mass: 407.13329991
• SMILES: c1(c2cc3c(OC(C3)CNC(=O)c3cc(cc(c3)F)F)cc2)c(C(=O)C)cccc1
• Canonical SMILES: Fc1cc(F)cc(c1)C(=O)NCC1Cc2c(O1)ccc(c2)c1ccccc1C(=O)C
• InChI: InChI=1S/C24H19F2NO3/c1-14(28)21-4-2-3-5-22(21)15-6-7-23-16(8-15)11-20(30-23)13-27-24(29)17-9-18(25)12-19(26)10-17/h2-10,12,20H,11,13H2,1H3,(H,27,29)
• InChIKey: GHMCTXYSYICRAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.648052
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.281544
• LogD (pH = 7.4): 4.2815437
• Log P: 4.281544
• Molar Refractivity: 109.5369 cm^3
• Polarizability: 42.21398 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.85
• LOG S: -6.91
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5