2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-N-[(4-fluorophenyl)methyl]acetamide

• ChemBase ID: 355078
• Molecular Formular: C24H25FN2O2
• Molecular Mass: 392.4659032
• Monoisotopic Mass: 392.19000627
• SMILES: c1(cc(ccc1OCC(=O)NCc1ccc(F)cc1)c1ccccc1)CN(C)C
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)NCc1ccc(cc1)F)c1ccccc1)C
• InChI: InChI=1S/C24H25FN2O2/c1-27(2)16-21-14-20(19-6-4-3-5-7-19)10-13-23(21)29-17-24(28)26-15-18-8-11-22(25)12-9-18/h3-14H,15-17H2,1-2H3,(H,26,28)
• InChIKey: QWELTVDHLRUBET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-N-[(4-fluorophenyl)methyl]acetamide
• IUPAC Traditional name: 2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-N-[(4-fluorophenyl)methyl]acetamide
• Synonyms: 2-({3-[(dimethylamino)methyl]-4-biphenylyl}oxy)-N-(4-fluorobenzyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.794216
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5296435
• LogD (pH = 7.4): 3.3037777
• Log P: 4.1660886
• Molar Refractivity: 113.8326 cm^3
• Polarizability: 44.985886 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.56
• LOG S: -4.43
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7