2-[({2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}amino)methyl]-6,8-dimethylquinolin-4-ol

• ChemBase ID: 748987
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: n1c(noc1CCNCc1nc2c(c(c1)O)cc(cc2C)C)COC
• Canonical SMILES: COCc1noc(n1)CCNCc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C18H22N4O3/c1-11-6-12(2)18-14(7-11)15(23)8-13(20-18)9-19-5-4-17-21-16(10-24-3)22-25-17/h6-8,19H,4-5,9-10H2,1-3H3,(H,20,23)
• InChIKey: YOSBSMFJGUMMHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}amino)methyl]-6,8-dimethylquinolin-4-ol
• IUPAC Traditional name: 2-[({2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}amino)methyl]-6,8-dimethylquinolin-4-ol
• Synonyms: 2-[({2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}amino)methyl]-6,8-dimethylquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.555887
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.46756062
• LogD (pH = 7.4): 2.18085
• Log P: 2.7165885
• Molar Refractivity: 95.1013 cm^3
• Polarizability: 37.11593 Å^3
• Polar Surface Area: 93.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.47
• LOG S: -2.8
• Polar Surface Area: 93.3 Å^2
• Rotatable Bonds: 7