5-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2,6-dimethoxyphenyl)-1,2,4-oxadiazole

• ChemBase ID: 717279
• Molecular Formular: C18H16N2O5
• Molecular Mass: 340.33004
• Monoisotopic Mass: 340.10592162
• SMILES: c1(nc(on1)Cc1cc2c(OCO2)cc1)c1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1c1noc(n1)Cc1ccc2c(c1)OCO2)OC
• InChI: InChI=1S/C18H16N2O5/c1-21-13-4-3-5-14(22-2)17(13)18-19-16(25-20-18)9-11-6-7-12-15(8-11)24-10-23-12/h3-8H,9-10H2,1-2H3
• InChIKey: ALSICYZMOBNQPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2,6-dimethoxyphenyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2,6-dimethoxyphenyl)-1,2,4-oxadiazole
• Synonyms: 5-(1,3-benzodioxol-5-ylmethyl)-3-(2,6-dimethoxyphenyl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.458027
• LogD (pH = 7.4): 3.458027
• Log P: 3.458027
• Molar Refractivity: 99.9411 cm^3
• Polarizability: 34.60651 Å^3
• Polar Surface Area: 75.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.97
• LOG S: -3.37
• Polar Surface Area: 75.84 Å^2
• Rotatable Bonds: 5