N-[2-(2-chlorophenyl)ethyl]-2-[4-(4-fluorophenyl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]acetamide

• ChemBase ID: 323770
• Molecular Formular: C28H28ClFN4O3
• Molecular Mass: 522.9983232
• Monoisotopic Mass: 522.18339668
• SMILES: c1(nonc1C)CN(Cc1cc(c2ccc(cc2)F)ccc1OCC(=O)NCCc1c(Cl)cccc1)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1cc(ccc1OCC(=O)NCCc1ccccc1Cl)c1ccc(cc1)F
• InChI: InChI=1S/C28H28ClFN4O3/c1-19-26(33-37-32-19)17-34(2)16-23-15-22(20-7-10-24(30)11-8-20)9-12-27(23)36-18-28(35)31-14-13-21-5-3-4-6-25(21)29/h3-12,15H,13-14,16-18H2,1-2H3,(H,31,35)
• InChIKey: UWMLLDQRLHTBBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-chlorophenyl)ethyl]-2-[4-(4-fluorophenyl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]acetamide
• IUPAC Traditional name: N-[2-(2-chlorophenyl)ethyl]-2-[4-(4-fluorophenyl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]acetamide
• Synonyms: N-[2-(2-chlorophenyl)ethyl]-2-{[4'-fluoro-3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-4-biphenylyl]oxy}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.244359
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9041939
• LogD (pH = 7.4): 4.5646644
• Log P: 4.5849547
• Molar Refractivity: 142.4449 cm^3
• Polarizability: 55.147667 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 5.14
• LOG S: -5.97
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 11