2-({2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholin-4-yl}methyl)quinolin-4-ol

• ChemBase ID: 476569
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: n1c(noc1CC)CC1OCCN(Cc2nc3c(c(c2)O)cccc3)C1
• Canonical SMILES: CCc1onc(n1)CC1OCCN(C1)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C19H22N4O3/c1-2-19-21-18(22-26-19)10-14-12-23(7-8-25-14)11-13-9-17(24)15-5-3-4-6-16(15)20-13/h3-6,9,14H,2,7-8,10-12H2,1H3,(H,20,24)
• InChIKey: XUWJVLCHPZIOLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholin-4-yl}methyl)quinolin-4-ol
• IUPAC Traditional name: 2-({2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholin-4-yl}methyl)quinolin-4-ol
• Synonyms: 2-({2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholin-4-yl}methyl)quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.021378
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6368296
• LogD (pH = 7.4): 2.7685008
• Log P: 2.771589
• Molar Refractivity: 97.2318 cm^3
• Polarizability: 38.30789 Å^3
• Polar Surface Area: 84.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.68
• LOG S: -2.21
• Polar Surface Area: 84.51 Å^2
• Rotatable Bonds: 5