5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 116210
• Molecular Formular: C14H19N3O4
• Molecular Mass: 293.31836
• Monoisotopic Mass: 293.1375561
• SMILES: o1c(nnc1N)c1cc(c(c(c1)OCC)OCC)OCC
• Canonical SMILES: CCOc1cc(cc(c1OCC)OCC)c1nnc(o1)N
• InChI: InChI=1S/C14H19N3O4/c1-4-18-10-7-9(13-16-17-14(15)21-13)8-11(19-5-2)12(10)20-6-3/h7-8H,4-6H2,1-3H3,(H2,15,17)
• InChIKey: WYZNHBCNZWXLEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD09804613
• PubChem SID: 162100955
• PubChem CID: 20112612

CALCULATED PROPERTIES

• Acid pKa: 12.888254
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4321897
• LogD (pH = 7.4): 1.4321886
• Log P: 1.43219
• Molar Refractivity: 89.8943 cm^3
• Polarizability: 29.969612 Å^3
• Polar Surface Area: 92.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.68

Product Information

• Purity: 95+%