N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-ethyl-1,3,4-oxadiazol-2-amine

• ChemBase ID: 787264
• Molecular Formular: C13H15N3O3
• Molecular Mass: 261.2765
• Monoisotopic Mass: 261.11134136
• SMILES: o1c(nnc1CC)NCCc1cc2c(OCO2)cc1
• Canonical SMILES: CCc1nnc(o1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H15N3O3/c1-2-12-15-16-13(19-12)14-6-5-9-3-4-10-11(7-9)18-8-17-10/h3-4,7H,2,5-6,8H2,1H3,(H,14,16)
• InChIKey: SLHZLKDQKJTCMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-ethyl-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-ethyl-1,3,4-oxadiazol-2-amine
• Synonyms: N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-ethyl-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.01771
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5716776
• LogD (pH = 7.4): 1.5716721
• Log P: 1.5716821
• Molar Refractivity: 70.8528 cm^3
• Polarizability: 25.901827 Å^3
• Polar Surface Area: 69.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.18
• LOG S: -3.22
• Polar Surface Area: 69.41 Å^2
• Rotatable Bonds: 5