1-{2-[5-(2-hydroxy-6-methylpyridin-4-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrrolidin-2-one

• ChemBase ID: 524269
• Molecular Formular: C14H16N4O3
• Molecular Mass: 288.30184
• Monoisotopic Mass: 288.12224039
• SMILES: n1c(onc1CCN1C(=O)CCC1)c1cc(nc(c1)C)O
• Canonical SMILES: Cc1nc(O)cc(c1)c1onc(n1)CCN1CCCC1=O
• InChI: InChI=1S/C14H16N4O3/c1-9-7-10(8-12(19)15-9)14-16-11(17-21-14)4-6-18-5-2-3-13(18)20/h7-8H,2-6H2,1H3,(H,15,19)
• InChIKey: FOIPJPNAOAMGJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[5-(2-hydroxy-6-methylpyridin-4-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{2-[5-(2-hydroxy-6-methylpyridin-4-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrrolidin-2-one
• Synonyms: 1-{2-[5-(2-hydroxy-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]ethyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.1812315
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2461303
• LogD (pH = 7.4): 1.2460655
• Log P: 1.2461356
• Molar Refractivity: 86.424 cm^3
• Polarizability: 28.780712 Å^3
• Polar Surface Area: 92.35 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: 0.39
• LOG S: -1.64
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 4