N-[2-(benzyloxy)ethyl]-5-tert-butyl-1,3,4-oxadiazol-2-amine

• ChemBase ID: 697652
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: o1c(nnc1NCCOCc1ccccc1)C(C)(C)C
• Canonical SMILES: CC(c1nnc(o1)NCCOCc1ccccc1)(C)C
• InChI: InChI=1S/C15H21N3O2/c1-15(2,3)13-17-18-14(20-13)16-9-10-19-11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,16,18)
• InChIKey: ZKONZDZFPMCMLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(benzyloxy)ethyl]-5-tert-butyl-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: N-[2-(benzyloxy)ethyl]-5-tert-butyl-1,3,4-oxadiazol-2-amine
• Synonyms: N-[2-(benzyloxy)ethyl]-5-tert-butyl-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.834547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.71181
• LogD (pH = 7.4): 2.7116606
• Log P: 2.7118125
• Molar Refractivity: 80.4499 cm^3
• Polarizability: 29.672646 Å^3
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -3.36
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 7