3-(oxolan-3-yl)-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1,2,4-oxadiazole

• ChemBase ID: 777712
• Molecular Formular: C11H15N5O2
• Molecular Mass: 249.2691
• Monoisotopic Mass: 249.12257475
• SMILES: n1c(noc1CCCn1ncnc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)CCCn1cncn1
• InChI: InChI=1S/C11H15N5O2/c1(4-16-8-12-7-13-16)2-10-14-11(15-18-10)9-3-5-17-6-9/h7-9H,1-6H2
• InChIKey: GXCHPKREPPGRAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxolan-3-yl)-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(oxolan-3-yl)-5-[3-(1,2,4-triazol-1-yl)propyl]-1,2,4-oxadiazole
• Synonyms: 3-(tetrahydrofuran-3-yl)-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.27948958
• LogD (pH = 7.4): 0.27973548
• Log P: 0.27973863
• Molar Refractivity: 76.7657 cm^3
• Polarizability: 23.69537 Å^3
• Polar Surface Area: 78.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.01
• LOG S: -1.47
• Polar Surface Area: 78.86 Å^2
• Rotatable Bonds: 5