1-(2-methylpropyl)-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one

• ChemBase ID: 848392
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: n1c(C2CN(C(=O)C2)CC(C)C)onc1c1ccncc1
• Canonical SMILES: CC(CN1CC(CC1=O)c1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C15H18N4O2/c1-10(2)8-19-9-12(7-13(19)20)15-17-14(18-21-15)11-3-5-16-6-4-11/h3-6,10,12H,7-9H2,1-2H3
• InChIKey: XCZDKJRTPZQKMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-methylpropyl)-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• Synonyms: 1-isobutyl-4-[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.615491
• LogD (pH = 7.4): 1.6160383
• Log P: 1.6160454
• Molar Refractivity: 88.71 cm^3
• Polarizability: 30.045023 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.43
• LOG S: -1.66
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4