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

• ChemBase ID: 315069
• Molecular Formular: C25H28FN3O2S
• Molecular Mass: 453.5721232
• Monoisotopic Mass: 453.18862637
• SMILES: n1c(csc1CCN1C(=O)CCC1CCNCCOc1ccc(F)cc1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)OCCNCCC1CCC(=O)N1CCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C25H28FN3O2S/c26-20-6-9-22(10-7-20)31-17-15-27-14-12-21-8-11-25(30)29(21)16-13-24-28-23(18-32-24)19-4-2-1-3-5-19/h1-7,9-10,18,21,27H,8,11-17H2
• InChIKey: SMDGRXMSTCQHPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7394121
• LogD (pH = 7.4): 1.8329735
• Log P: 3.9126625
• Molar Refractivity: 123.7948 cm^3
• Polarizability: 49.390457 Å^3
• Polar Surface Area: 54.46 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: 4.28
• LOG S: -4.91
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 11