{[7-chloro-2-(morpholin-4-yl)quinolin-3-yl]methyl}[2-(2-methoxyphenyl)ethyl]amine

• ChemBase ID: 638139
• Molecular Formular: C23H26ClN3O2
• Molecular Mass: 411.92444
• Monoisotopic Mass: 411.17135477
• SMILES: c1(nc2c(cc1CNCCc1c(OC)cccc1)ccc(c2)Cl)N1CCOCC1
• Canonical SMILES: COc1ccccc1CCNCc1cc2ccc(cc2nc1N1CCOCC1)Cl
• InChI: InChI=1S/C23H26ClN3O2/c1-28-22-5-3-2-4-17(22)8-9-25-16-19-14-18-6-7-20(24)15-21(18)26-23(19)27-10-12-29-13-11-27/h2-7,14-15,25H,8-13,16H2,1H3
• InChIKey: QLRCEHDWJCORTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[7-chloro-2-(morpholin-4-yl)quinolin-3-yl]methyl}[2-(2-methoxyphenyl)ethyl]amine
• IUPAC Traditional name: {[7-chloro-2-(morpholin-4-yl)quinolin-3-yl]methyl}[2-(2-methoxyphenyl)ethyl]amine
• Synonyms: N-{[7-chloro-2-(4-morpholinyl)-3-quinolinyl]methyl}-2-(2-methoxyphenyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5328987
• LogD (pH = 7.4): 2.8899374
• Log P: 4.632758
• Molar Refractivity: 117.6795 cm^3
• Polarizability: 46.359695 Å^3
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.95
• LOG S: -5.09
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 6