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

• ChemBase ID: 386305
• Molecular Formular: C21H24F2N2O2
• Molecular Mass: 374.4242664
• Monoisotopic Mass: 374.18058446
• SMILES: N1(Cc2c(F)cccc2)C(=O)CCC1CCNCCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCNCCC1CCC(=O)N1Cc1ccccc1F
• InChI: InChI=1S/C21H24F2N2O2/c22-17-5-8-19(9-6-17)27-14-13-24-12-11-18-7-10-21(26)25(18)15-16-3-1-2-4-20(16)23/h1-6,8-9,18,24H,7,10-15H2
• InChIKey: FSYZHJLUTXMFNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.119896084
• LogD (pH = 7.4): 0.9736366
• Log P: 3.0533168
• Molar Refractivity: 100.0122 cm^3
• Polarizability: 38.51083 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.63
• LOG S: -3.33
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9