N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-4-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 468655
• Molecular Formular: C29H24ClFN2O2
• Molecular Mass: 486.9644632
• Monoisotopic Mass: 486.15103392
• SMILES: N(C(=O)c1ccc(c2ccc(cc2)F)cc1)(Cc1cnccc1)Cc1ccc(OCC(=C)Cl)cc1
• Canonical SMILES: ClC(=C)COc1ccc(cc1)CN(C(=O)c1ccc(cc1)c1ccc(cc1)F)Cc1cccnc1
• InChI: InChI=1S/C29H24ClFN2O2/c1-21(30)20-35-28-14-4-22(5-15-28)18-33(19-23-3-2-16-32-17-23)29(34)26-8-6-24(7-9-26)25-10-12-27(31)13-11-25/h2-17H,1,18-20H2
• InChIKey: YOWOFWBERVGPCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-4-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-4-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)benzamide
• Synonyms: N-{4-[(2-chloro-2-propen-1-yl)oxy]benzyl}-4'-fluoro-N-(3-pyridinylmethyl)-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.0305295
• LogD (pH = 7.4): 6.101772
• Log P: 6.102781
• Molar Refractivity: 137.6928 cm^3
• Polarizability: 53.506195 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.78
• LOG S: -7.65
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 9