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

• ChemBase ID: 487194
• Molecular Formular: C15H20FN3O2
• Molecular Mass: 293.3366032
• Monoisotopic Mass: 293.15395512
• SMILES: n1c(onc1Cc1c(F)cccc1)CN(C(C)C)CCO
• Canonical SMILES: OCCN(C(C)C)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C15H20FN3O2/c1-11(2)19(7-8-20)10-15-17-14(18-21-15)9-12-5-3-4-6-13(12)16/h3-6,11,20H,7-10H2,1-2H3
• InChIKey: ZDOUBTYEYWJGBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(propan-2-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(isopropyl)amino]ethanol
• Synonyms: 2-[{[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}(isopropyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.591868
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9749409
• LogD (pH = 7.4): 2.296788
• Log P: 2.4254248
• Molar Refractivity: 79.5662 cm^3
• Polarizability: 29.684608 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.63
• LOG S: -1.25
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 6