8-fluoro-2-[({2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}amino)methyl]quinolin-4-ol

• ChemBase ID: 572689
• Molecular Formular: C17H19FN4O2
• Molecular Mass: 330.3567632
• Monoisotopic Mass: 330.14920409
• SMILES: n1c(noc1CCNCc1nc2c(c(c1)O)cccc2F)C(C)C
• Canonical SMILES: CC(c1noc(n1)CCNCc1cc(O)c2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C17H19FN4O2/c1-10(2)17-21-15(24-22-17)6-7-19-9-11-8-14(23)12-4-3-5-13(18)16(12)20-11/h3-5,8,10,19H,6-7,9H2,1-2H3,(H,20,23)
• InChIKey: RPBRMKCSQYWXBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-[({2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}amino)methyl]quinolin-4-ol
• IUPAC Traditional name: 8-fluoro-2-({[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]amino}methyl)quinolin-4-ol
• Synonyms: 8-fluoro-2-({[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]amino}methyl)quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.026259
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0861257
• LogD (pH = 7.4): 2.7747028
• Log P: 3.2791467
• Molar Refractivity: 87.9833 cm^3
• Polarizability: 34.333294 Å^3
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.69
• LOG S: -2.9
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 6