3-(3,4-dimethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole

• ChemBase ID: 191835
• Molecular Formular: C18H18N2O4
• Molecular Mass: 326.34652
• Monoisotopic Mass: 326.12665707
• SMILES: n1c(noc1Cc1ccc(cc1)OC)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1)Cc1onc(n1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C18H18N2O4/c1-21-14-7-4-12(5-8-14)10-17-19-18(20-24-17)13-6-9-15(22-2)16(11-13)23-3/h4-9,11H,10H2,1-3H3
• InChIKey: PZAOFQYRVMNJPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole

Database IDs

• PubChem SID: 164247745
• PubChem CID: 2910932

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5748441
• LogD (pH = 7.4): 3.5748441
• Log P: 3.5748441
• Molar Refractivity: 100.6374 cm^3
• Polarizability: 34.623116 Å^3
• Polar Surface Area: 66.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds