5-[1-(2H-1,3-benzodioxol-5-yloxy)ethyl]-3-tert-butyl-1,2,4-oxadiazole

• ChemBase ID: 470627
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: n1c(onc1C(C)(C)C)C(Oc1cc2c(OCO2)cc1)C
• Canonical SMILES: CC(c1onc(n1)C(C)(C)C)Oc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H18N2O4/c1-9(13-16-14(17-21-13)15(2,3)4)20-10-5-6-11-12(7-10)19-8-18-11/h5-7,9H,8H2,1-4H3
• InChIKey: NADKGVIITUQQTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2H-1,3-benzodioxol-5-yloxy)ethyl]-3-tert-butyl-1,2,4-oxadiazole
• IUPAC Traditional name: 5-[1-(2H-1,3-benzodioxol-5-yloxy)ethyl]-3-tert-butyl-1,2,4-oxadiazole
• Synonyms: 5-[1-(1,3-benzodioxol-5-yloxy)ethyl]-3-tert-butyl-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9889193
• LogD (pH = 7.4): 3.9889193
• Log P: 3.9889193
• Molar Refractivity: 75.6645 cm^3
• Polarizability: 29.190714 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: 2.72
• LOG S: -3.64
• Polar Surface Area: 66.61 Å^2
• Rotatable Bonds: 4