2-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrazine

• ChemBase ID: 651728
• Molecular Formular: C12H14N4O2
• Molecular Mass: 246.26516
• Monoisotopic Mass: 246.11167571
• SMILES: n1c(noc1CCc1nccnc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)CCc1cnccn1
• InChI: InChI=1S/C12H14N4O2/c1(10-7-13-4-5-14-10)2-11-15-12(16-18-11)9-3-6-17-8-9/h4-5,7,9H,1-3,6,8H2
• InChIKey: PRKYWDAZAACKJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrazine
• IUPAC Traditional name: 2-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrazine
• Synonyms: 2-{2-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.2320493
• LogD (pH = 7.4): 0.23206586
• Log P: 0.23206607
• Molar Refractivity: 64.3202 cm^3
• Polarizability: 24.087872 Å^3
• Polar Surface Area: 73.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.76
• LOG S: -1.66
• Polar Surface Area: 73.93 Å^2
• Rotatable Bonds: 4