2-[3-(2-chlorophenoxy)azetidin-1-yl]-5-methyl-1,3,4-oxadiazole

• ChemBase ID: 852438
• Molecular Formular: C12H12ClN3O2
• Molecular Mass: 265.69558
• Monoisotopic Mass: 265.06180432
• SMILES: c1(oc(nn1)C)N1CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: Cc1nnc(o1)N1CC(C1)Oc1ccccc1Cl
• InChI: InChI=1S/C12H12ClN3O2/c1-8-14-15-12(17-8)16-6-9(7-16)18-11-5-3-2-4-10(11)13/h2-5,9H,6-7H2,1H3
• InChIKey: WSPONRVIXYPDHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-chlorophenoxy)azetidin-1-yl]-5-methyl-1,3,4-oxadiazole
• IUPAC Traditional name: 2-[3-(2-chlorophenoxy)azetidin-1-yl]-5-methyl-1,3,4-oxadiazole
• Synonyms: 2-[3-(2-chlorophenoxy)azetidin-1-yl]-5-methyl-1,3,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.00638
• LogD (pH = 7.4): 2.0063806
• Log P: 2.0063806
• Molar Refractivity: 68.3844 cm^3
• Polarizability: 25.376026 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.15
• LOG S: -3.25
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 3