5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidin-2-one

• ChemBase ID: 442505
• Molecular Formular: C22H24F4N2O3
• Molecular Mass: 440.4311728
• Monoisotopic Mass: 440.17230552
• SMILES: N1(Cc2c(OC(F)(F)F)cccc2)C(=O)CCC1CCNCCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCNCCC1CCC(=O)N1Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C22H24F4N2O3/c23-17-5-8-19(9-6-17)30-14-13-27-12-11-18-7-10-21(29)28(18)15-16-3-1-2-4-20(16)31-22(24,25)26/h1-6,8-9,18,27H,7,10-15H2
• InChIKey: LSTGLWKTUDPMBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidin-2-one
• Synonyms: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[2-(trifluoromethoxy)benzyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1685135
• LogD (pH = 7.4): 2.2620463
• Log P: 4.3417263
• Molar Refractivity: 102.8661 cm^3
• Polarizability: 40.66997 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.51
• LOG S: -4.52
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 10