2-oxo-1-phenyl-N-[2-(1,3-thiazol-2-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase ID: 794925
• Molecular Formular: C16H17N3O2S
• Molecular Mass: 315.39008
• Monoisotopic Mass: 315.1041478
• SMILES: C1(=O)N(CCC1C(=O)NCCc1nccs1)c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)NCCc1nccs1
• InChI: InChI=1S/C16H17N3O2S/c20-15(18-8-6-14-17-9-11-22-14)13-7-10-19(16(13)21)12-4-2-1-3-5-12/h1-5,9,11,13H,6-8,10H2,(H,18,20)
• InChIKey: PZSFGRWRDJTIEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1-phenyl-N-[2-(1,3-thiazol-2-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: 2-oxo-1-phenyl-N-[2-(1,3-thiazol-2-yl)ethyl]pyrrolidine-3-carboxamide
• Synonyms: 2-oxo-1-phenyl-N-[2-(1,3-thiazol-2-yl)ethyl]pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.122161
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1464983
• LogD (pH = 7.4): 1.1468769
• Log P: 1.1468827
• Molar Refractivity: 83.7902 cm^3
• Polarizability: 32.29147 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.18
• LOG S: -2.51
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5