5-{[3-(1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-one

• ChemBase ID: 819436
• Molecular Formular: C15H14N4O2
• Molecular Mass: 282.29726
• Monoisotopic Mass: 282.11167571
• SMILES: c1(nc(on1)CC1NC(=O)CC1)c1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C1CCC(N1)Cc1onc(n1)c1cccc2c1cc[nH]2
• InChI: InChI=1S/C15H14N4O2/c20-13-5-4-9(17-13)8-14-18-15(19-21-14)11-2-1-3-12-10(11)6-7-16-12/h1-3,6-7,9,16H,4-5,8H2,(H,17,20)
• InChIKey: OPVOIKGNFILBKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 5-{[3-(1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-one
• Synonyms: 5-{[3-(1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.114317
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8765726
• LogD (pH = 7.4): 1.8765726
• Log P: 1.8765727
• Molar Refractivity: 87.6808 cm^3
• Polarizability: 30.606852 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.32
• LOG S: -2.84
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 3