5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-one

• ChemBase ID: 493023
• Molecular Formular: C24H26FN3O2S
• Molecular Mass: 439.5455432
• Monoisotopic Mass: 439.17297631
• SMILES: N1(C(=O)CCC1CCNCCOc1ccc(F)cc1)Cc1nc(cs1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)OCCNCCC1CCC(=O)N1Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C24H26FN3O2S/c25-19-6-9-21(10-7-19)30-15-14-26-13-12-20-8-11-24(29)28(20)16-23-27-22(17-31-23)18-4-2-1-3-5-18/h1-7,9-10,17,20,26H,8,11-16H2
• InChIKey: CQVCAJADBXRAQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-one
• Synonyms: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5024188
• LogD (pH = 7.4): 1.5959699
• Log P: 3.6756496
• Molar Refractivity: 119.0954 cm^3
• Polarizability: 47.54966 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.92
• LOG S: -4.44
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 10