3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(2-phenyl-1,3-thiazol-5-yl)ethyl]propanamide

• ChemBase ID: 322721
• Molecular Formular: C25H26FN3O2S
• Molecular Mass: 451.5562432
• Monoisotopic Mass: 451.17297631
• SMILES: s1c(ncc1C(NC(=O)CCC1(NC(=O)CC1)Cc1ccc(F)cc1)C)c1ccccc1
• Canonical SMILES: O=C(NC(c1cnc(s1)c1ccccc1)C)CCC1(CCC(=O)N1)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H26FN3O2S/c1-17(21-16-27-24(32-21)19-5-3-2-4-6-19)28-22(30)11-13-25(14-12-23(31)29-25)15-18-7-9-20(26)10-8-18/h2-10,16-17H,11-15H2,1H3,(H,28,30)(H,29,31)
• InChIKey: QWHFAKVJFAQAPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(2-phenyl-1,3-thiazol-5-yl)ethyl]propanamide
• IUPAC Traditional name: 3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(2-phenyl-1,3-thiazol-5-yl)ethyl]propanamide
• Synonyms: 3-[2-(4-fluorobenzyl)-5-oxo-2-pyrrolidinyl]-N-[1-(2-phenyl-1,3-thiazol-5-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.249918
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9369912
• LogD (pH = 7.4): 3.9372008
• Log P: 3.9372041
• Molar Refractivity: 132.7851 cm^3
• Polarizability: 47.733784 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.5
• LOG S: -4.87
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 8