3-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole

• ChemBase ID: 191965
• Molecular Formular: C18H18N2O5
• Molecular Mass: 342.34592
• Monoisotopic Mass: 342.12157169
• SMILES: n1c(onc1c1ccc(cc1)OC)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C18H18N2O5/c1-21-13-7-5-11(6-8-13)17-19-18(25-20-17)12-9-14(22-2)16(24-4)15(10-12)23-3/h5-10H,1-4H3
• InChIKey: FVUZSRFPTWZRKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole

Database IDs

• PubChem SID: 164247875
• PubChem CID: 705877

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.4159822
• LogD (pH = 7.4): 3.4159822
• Log P: 3.4159822
• Molar Refractivity: 113.0396 cm^3
• Polarizability: 36.071907 Å^3
• Polar Surface Area: 75.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds