1-(4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy}phenyl)ethan-1-one

• ChemBase ID: 683698
• Molecular Formular: C20H20N2O6
• Molecular Mass: 384.3826
• Monoisotopic Mass: 384.13213637
• SMILES: c1(nc(on1)COc1ccc(C(=O)C)cc1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1ccc(c(c1OC)OC)c1noc(n1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C20H20N2O6/c1-12(23)13-5-7-14(8-6-13)27-11-17-21-20(22-28-17)15-9-10-16(24-2)19(26-4)18(15)25-3/h5-10H,11H2,1-4H3
• InChIKey: DEHVWKDTLLNDFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy}phenyl)ethanone
• Synonyms: 1-(4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.266706
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.7282782
• LogD (pH = 7.4): 2.7282782
• Log P: 2.7282782
• Molar Refractivity: 112.2804 cm^3
• Polarizability: 39.15864 Å^3
• Polar Surface Area: 92.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 3.26
• LOG S: -4.79
• Polar Surface Area: 92.91 Å^2
• Rotatable Bonds: 8