3-(2,3-dimethylphenyl)-5-(2-ethoxyethyl)-1,2,4-oxadiazole

• ChemBase ID: 701893
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: c1(nc(on1)CCOCC)c1c(c(ccc1)C)C
• Canonical SMILES: CCOCCc1onc(n1)c1cccc(c1C)C
• InChI: InChI=1S/C14H18N2O2/c1-4-17-9-8-13-15-14(16-18-13)12-7-5-6-10(2)11(12)3/h5-7H,4,8-9H2,1-3H3
• InChIKey: RNJKQGCZXVQRIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dimethylphenyl)-5-(2-ethoxyethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(2,3-dimethylphenyl)-5-(2-ethoxyethyl)-1,2,4-oxadiazole
• Synonyms: 3-(2,3-dimethylphenyl)-5-(2-ethoxyethyl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6675875
• LogD (pH = 7.4): 3.6675878
• Log P: 3.6675878
• Molar Refractivity: 82.5097 cm^3
• Polarizability: 27.218176 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.31
• LOG S: -2.97
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 5