3-acetamido-N-(2-fluorophenyl)-5-{[(2-phenylpropyl)amino]methyl}benzamide

• ChemBase ID: 405979
• Molecular Formular: C25H26FN3O2
• Molecular Mass: 419.4912432
• Monoisotopic Mass: 419.20090531
• SMILES: C(=O)(Nc1c(F)cccc1)c1cc(NC(=O)C)cc(c1)CNCC(c1ccccc1)C
• Canonical SMILES: CC(=O)Nc1cc(CNCC(c2ccccc2)C)cc(c1)C(=O)Nc1ccccc1F
• InChI: InChI=1S/C25H26FN3O2/c1-17(20-8-4-3-5-9-20)15-27-16-19-12-21(14-22(13-19)28-18(2)30)25(31)29-24-11-7-6-10-23(24)26/h3-14,17,27H,15-16H2,1-2H3,(H,28,30)(H,29,31)
• InChIKey: HPUJBOWJFXMPCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-N-(2-fluorophenyl)-5-{[(2-phenylpropyl)amino]methyl}benzamide
• IUPAC Traditional name: 3-acetamido-N-(2-fluorophenyl)-5-{[(2-phenylpropyl)amino]methyl}benzamide
• Synonyms: 3-(acetylamino)-N-(2-fluorophenyl)-5-{[(2-phenylpropyl)amino]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.0277815
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3142277
• LogD (pH = 7.4): 2.7350297
• Log P: 4.381999
• Molar Refractivity: 123.7581 cm^3
• Polarizability: 45.868946 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.62
• LOG S: -5.9
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 8