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

• ChemBase ID: 773815
• Molecular Formular: C13H16N4O2
• Molecular Mass: 260.29174
• Monoisotopic Mass: 260.12732577
• SMILES: c1(nc(no1)CCN1C(=O)CCC1)c1n(ccc1)C
• Canonical SMILES: O=C1CCCN1CCc1noc(n1)c1cccn1C
• InChI: InChI=1S/C13H16N4O2/c1-16-7-2-4-10(16)13-14-11(15-19-13)6-9-17-8-3-5-12(17)18/h2,4,7H,3,5-6,8-9H2,1H3
• InChIKey: RHXJQGBILHFLFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.067366
• LogD (pH = 7.4): 1.0673661
• Log P: 1.0673661
• Molar Refractivity: 81.228 cm^3
• Polarizability: 26.739136 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.26
• LOG S: -2.63
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 4