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

• ChemBase ID: 557441
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: n1c(onc1COC)CN(Cc1nc2c(O)cccc2cc1)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1ccc2c(n1)c(O)ccc2)CC
• InChI: InChI=1S/C17H20N4O3/c1-3-21(10-16-19-15(11-23-2)20-24-16)9-13-8-7-12-5-4-6-14(22)17(12)18-13/h4-8,22H,3,9-11H2,1-2H3
• InChIKey: GFUQGRSBLUMTEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.315202
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9114262
• LogD (pH = 7.4): 2.2712448
• Log P: 2.283934
• Molar Refractivity: 90.3628 cm^3
• Polarizability: 35.51177 Å^3
• Polar Surface Area: 84.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.34
• LOG S: -1.15
• Polar Surface Area: 84.51 Å^2
• Rotatable Bonds: 7