5-oxo-1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 417815
• Molecular Formular: C14H13N3O4
• Molecular Mass: 287.27072
• Monoisotopic Mass: 287.09060591
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1cc(no1)c1ncccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C14H13N3O4/c18-13-5-9(14(19)20)7-17(13)8-10-6-12(16-21-10)11-3-1-2-4-15-11/h1-4,6,9H,5,7-8H2,(H,19,20)
• InChIKey: VVIFPFNOSDZZJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}pyrrolidine-3-carboxylic acid
• Synonyms: 5-oxo-1-[(3-pyridin-2-ylisoxazol-5-yl)methyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1305404
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1518863
• LogD (pH = 7.4): -2.8466625
• Log P: 0.23299196
• Molar Refractivity: 71.4079 cm^3
• Polarizability: 28.463451 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.36
• LOG S: -1.6
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 4