5-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase ID: 656132
• Molecular Formular: C15H16N2O4
• Molecular Mass: 288.29854
• Monoisotopic Mass: 288.111007
• SMILES: n1c(noc1CCc1cc2c(OCO2)cc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H16N2O4/c1-3-12-13(20-9-19-12)7-10(1)2-4-14-16-15(17-21-14)11-5-6-18-8-11/h1,3,7,11H,2,4-6,8-9H2
• InChIKey: YSYDXFGZMBICDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4570472
• LogD (pH = 7.4): 2.4570472
• Log P: 2.4570472
• Molar Refractivity: 74.8247 cm^3
• Polarizability: 28.345894 Å^3
• Polar Surface Area: 66.61 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: 1.6
• LOG S: -2.67
• Polar Surface Area: 66.61 Å^2
• Rotatable Bonds: 4