8-methoxy-2-[(3-phenoxyazetidin-1-yl)methyl]quinoline

• ChemBase ID: 789499
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: N1(CC(C1)Oc1ccccc1)Cc1nc2c(OC)cccc2cc1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CC(C1)Oc1ccccc1
• InChI: InChI=1S/C20H20N2O2/c1-23-19-9-5-6-15-10-11-16(21-20(15)19)12-22-13-18(14-22)24-17-7-3-2-4-8-17/h2-11,18H,12-14H2,1H3
• InChIKey: QZRVWEHMUAAPKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-2-[(3-phenoxyazetidin-1-yl)methyl]quinoline
• IUPAC Traditional name: 8-methoxy-2-[(3-phenoxyazetidin-1-yl)methyl]quinoline
• Synonyms: 8-methoxy-2-[(3-phenoxyazetidin-1-yl)methyl]quinoline

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1378775
• LogD (pH = 7.4): 3.520489
• Log P: 3.5283897
• Molar Refractivity: 92.7164 cm^3
• Polarizability: 37.948044 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.73
• LOG S: -2.86
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 5