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

• ChemBase ID: 632813
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: c1(nc(on1)CN1CCCCCC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCCCCC1
• InChI: InChI=1S/C18H25N3O4/c1-22-14-9-8-13(16(23-2)17(14)24-3)18-19-15(25-20-18)12-21-10-6-4-5-7-11-21/h8-9H,4-7,10-12H2,1-3H3
• InChIKey: XRIZGOQKHHOCJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.48787984
• LogD (pH = 7.4): 2.2481408
• Log P: 2.8746421
• Molar Refractivity: 106.0875 cm^3
• Polarizability: 36.9748 Å^3
• Polar Surface Area: 69.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.04
• LOG S: -1.94
• Polar Surface Area: 69.85 Å^2
• Rotatable Bonds: 3