ethyl 3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylate

• ChemBase ID: 122966
• Molecular Formular: C13H14N2O5
• Molecular Mass: 278.26066
• Monoisotopic Mass: 278.09027156
• SMILES: n1c(onc1c1cc(c(cc1)OC)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1onc(n1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C13H14N2O5/c1-4-19-13(16)12-14-11(15-20-12)8-5-6-9(17-2)10(7-8)18-3/h5-7H,4H2,1-3H3
• InChIKey: UAOQPEANZVBDPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylate
• IUPAC Traditional name: ethyl 3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylate
• Synonyms: ethyl 3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylate

Database IDs

• PubChem SID: 162217319
• PubChem CID: 4912763

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1564496
• LogD (pH = 7.4): 2.1564496
• Log P: 2.1564496
• Molar Refractivity: 81.2627 cm^3
• Polarizability: 27.11222 Å^3
• Polar Surface Area: 83.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true