5-oxo-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 641880
• Molecular Formular: C15H14N2O4
• Molecular Mass: 286.28266
• Monoisotopic Mass: 286.09535694
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1nc(oc1)c1ccccc1
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C15H14N2O4/c18-13-6-11(15(19)20)7-17(13)8-12-9-21-14(16-12)10-4-2-1-3-5-10/h1-5,9,11H,6-8H2,(H,19,20)
• InChIKey: IORIEPZKNWHYGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
• Synonyms: 5-oxo-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2275968
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49730915
• LogD (pH = 7.4): -2.219187
• Log P: 0.7953254
• Molar Refractivity: 83.1419 cm^3
• Polarizability: 28.664265 Å^3
• Polar Surface Area: 83.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.17
• LOG S: -2.29
• Polar Surface Area: 83.64 Å^2
• Rotatable Bonds: 4