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

• ChemBase ID: 509637
• Molecular Formular: C19H20ClN3O2
• Molecular Mass: 357.834
• Monoisotopic Mass: 357.12440458
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(Cc1onc(n1)Cc1ccccc1Cl)Cc1ccccc1
• InChI: InChI=1S/C19H20ClN3O2/c20-17-9-5-4-8-16(17)12-18-21-19(25-22-18)14-23(10-11-24)13-15-6-2-1-3-7-15/h1-9,24H,10-14H2
• InChIKey: OMSFDUJYXGGPKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.591745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9004107
• LogD (pH = 7.4): 3.7710314
• Log P: 3.8082047
• Molar Refractivity: 99.5998 cm^3
• Polarizability: 37.762524 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.08
• LOG S: -2.78
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 8