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

• ChemBase ID: 563470
• Molecular Formular: C18H18N2O5
• Molecular Mass: 342.34592
• Monoisotopic Mass: 342.12157169
• SMILES: c1(nc(on1)COc1ccccc1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)COc1ccccc1
• InChI: InChI=1S/C18H18N2O5/c1-21-14-10-9-13(16(22-2)17(14)23-3)18-19-15(25-20-18)11-24-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3
• InChIKey: OZGCMNDCAWAKEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.2568662
• LogD (pH = 7.4): 3.2568662
• Log P: 3.2568662
• Molar Refractivity: 101.8776 cm^3
• Polarizability: 35.40586 Å^3
• Polar Surface Area: 75.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.65
• LOG S: -4.81
• Polar Surface Area: 75.84 Å^2
• Rotatable Bonds: 7