2-[benzyl({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)amino]ethan-1-ol

• ChemBase ID: 543155
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(Cc1onc(n1)Cc1ccc(c(c1)OC)OC)Cc1ccccc1
• InChI: InChI=1S/C21H25N3O4/c1-26-18-9-8-17(12-19(18)27-2)13-20-22-21(28-23-20)15-24(10-11-25)14-16-6-4-3-5-7-16/h3-9,12,25H,10-11,13-15H2,1-2H3
• InChIKey: HFJQNVWKIXMOII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[benzyl({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[benzyl({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)amino]ethanol
• Synonyms: 2-(benzyl{[3-(3,4-dimethoxybenzyl)-1,2,4-oxadiazol-5-yl]methyl}amino)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.591745
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9436485
• LogD (pH = 7.4): 2.814637
• Log P: 2.8518481
• Molar Refractivity: 107.7214 cm^3
• Polarizability: 40.935284 Å^3
• Polar Surface Area: 80.85 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.25
• LOG S: -2.13
• Polar Surface Area: 80.85 Å^2
• Rotatable Bonds: 8