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

• ChemBase ID: 696298
• Molecular Formular: C18H18N2O5
• Molecular Mass: 342.34592
• Monoisotopic Mass: 342.12157169
• SMILES: n1c(noc1COc1cc(cc(c1)OC)OC)COc1ccccc1
• Canonical SMILES: COc1cc(OCc2onc(n2)COc2ccccc2)cc(c1)OC
• InChI: InChI=1S/C18H18N2O5/c1-21-14-8-15(22-2)10-16(9-14)24-12-18-19-17(20-25-18)11-23-13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3
• InChIKey: BCBABZBBWVSXGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,5-dimethoxyphenoxymethyl)-3-(phenoxymethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(3,5-dimethoxyphenoxymethyl)-3-(phenoxymethyl)-1,2,4-oxadiazole
• Synonyms: 5-[(3,5-dimethoxyphenoxy)methyl]-3-(phenoxymethyl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0977502
• LogD (pH = 7.4): 3.0977502
• Log P: 3.0977502
• Molar Refractivity: 90.5898 cm^3
• Polarizability: 34.731964 Å^3
• Polar Surface Area: 75.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.48
• LOG S: -3.81
• Polar Surface Area: 75.84 Å^2
• Rotatable Bonds: 8