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

• ChemBase ID: 585377
• Molecular Formular: C19H18N4O4
• Molecular Mass: 366.37062
• Monoisotopic Mass: 366.13280508
• SMILES: c1(nc(on1)Cn1cnc2c1cccc2)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C19H18N4O4/c1-24-15-9-8-12(17(25-2)18(15)26-3)19-21-16(27-22-19)10-23-11-20-13-6-4-5-7-14(13)23/h4-9,11H,10H2,1-3H3
• InChIKey: ZVQUGYHALJFFBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.6992
• LogD (pH = 7.4): 2.9795651
• Log P: 2.9851584
• Molar Refractivity: 109.2216 cm^3
• Polarizability: 38.945503 Å^3
• Polar Surface Area: 84.43 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: 3.4
• LOG S: -4.78
• Polar Surface Area: 84.43 Å^2
• Rotatable Bonds: 6