N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 856849
• Molecular Formular: C17H19N3O3S
• Molecular Mass: 345.41606
• Monoisotopic Mass: 345.11471248
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nc(cs1)CC)c1cc(O)ccc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)C1CC(=O)N(C1)c1cccc(c1)O
• InChI: InChI=1S/C17H19N3O3S/c1-2-12-10-24-15(19-12)8-18-17(23)11-6-16(22)20(9-11)13-4-3-5-14(21)7-13/h3-5,7,10-11,21H,2,6,8-9H2,1H3,(H,18,23)
• InChIKey: MRXAVWYPCWTJEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
• Synonyms: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.211102
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0819746
• LogD (pH = 7.4): 1.0755649
• Log P: 1.0821837
• Molar Refractivity: 90.0843 cm^3
• Polarizability: 34.681942 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.21
• LOG S: -2.75
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5