N-(4-{[2-(3-fluorophenyl)azepan-1-yl]methyl}phenyl)acetamide

• ChemBase ID: 766156
• Molecular Formular: C21H25FN2O
• Molecular Mass: 340.4344032
• Monoisotopic Mass: 340.19509165
• SMILES: N1(C(c2cc(F)ccc2)CCCCC1)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCCCCC1c1cccc(c1)F
• InChI: InChI=1S/C21H25FN2O/c1-16(25)23-20-11-9-17(10-12-20)15-24-13-4-2-3-8-21(24)18-6-5-7-19(22)14-18/h5-7,9-12,14,21H,2-4,8,13,15H2,1H3,(H,23,25)
• InChIKey: ROZZFMXOZYNKGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[2-(3-fluorophenyl)azepan-1-yl]methyl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{[2-(3-fluorophenyl)azepan-1-yl]methyl}phenyl)acetamide
• Synonyms: N-(4-{[2-(3-fluorophenyl)azepan-1-yl]methyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355076
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3135926
• LogD (pH = 7.4): 3.002847
• Log P: 4.37423
• Molar Refractivity: 100.7059 cm^3
• Polarizability: 38.13303 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.67
• LOG S: -4.82
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4