3-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}quinolin-7-ol

• ChemBase ID: 550774
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: N1(CC(C1)Oc1cc(OC)ccc1)Cc1cc2c(nc1)cc(cc2)O
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)Cc1cnc2c(c1)ccc(c2)O
• InChI: InChI=1S/C20H20N2O3/c1-24-17-3-2-4-18(9-17)25-19-12-22(13-19)11-14-7-15-5-6-16(23)8-20(15)21-10-14/h2-10,19,23H,11-13H2,1H3
• InChIKey: YCQZVLHUMSUYMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}quinolin-7-ol
• IUPAC Traditional name: 3-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}quinolin-7-ol
• Synonyms: 3-{[3-(3-methoxyphenoxy)-1-azetidinyl]methyl}-7-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.777895
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1179252
• LogD (pH = 7.4): 3.0757458
• Log P: 3.1433523
• Molar Refractivity: 95.2195 cm^3
• Polarizability: 38.509735 Å^3
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.66
• LOG S: -2.34
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 5