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

• ChemBase ID: 517647
• Molecular Formular: C19H17N3O5
• Molecular Mass: 367.35538
• Monoisotopic Mass: 367.11682066
• SMILES: c1(nc(on1)COc1ccc(C#N)cc1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: N#Cc1ccc(cc1)OCc1onc(n1)c1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C19H17N3O5/c1-23-15-9-8-14(17(24-2)18(15)25-3)19-21-16(27-22-19)11-26-13-6-4-12(10-20)5-7-13/h4-9H,11H2,1-3H3
• InChIKey: BOMQAODMRMAYDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.1104794
• LogD (pH = 7.4): 3.1104794
• Log P: 3.1104794
• Molar Refractivity: 107.5992 cm^3
• Polarizability: 37.251186 Å^3
• Polar Surface Area: 99.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 3.39
• LOG S: -5.04
• Polar Surface Area: 99.63 Å^2
• Rotatable Bonds: 7