{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}[2-(3-methoxyphenyl)ethyl]amine

• ChemBase ID: 692204
• Molecular Formular: C25H31N3O3
• Molecular Mass: 421.53194
• Monoisotopic Mass: 421.23654187
• SMILES: c1(nc2c(cc1CNCCc1cc(OC)ccc1)c(ccc2OC)OC)N1CCCC1
• Canonical SMILES: COc1cccc(c1)CCNCc1cc2c(OC)ccc(c2nc1N1CCCC1)OC
• InChI: InChI=1S/C25H31N3O3/c1-29-20-8-6-7-18(15-20)11-12-26-17-19-16-21-22(30-2)9-10-23(31-3)24(21)27-25(19)28-13-4-5-14-28/h6-10,15-16,26H,4-5,11-14,17H2,1-3H3
• InChIKey: LVFBCFPIGSNSFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}[2-(3-methoxyphenyl)ethyl]amine
• IUPAC Traditional name: {[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}[2-(3-methoxyphenyl)ethyl]amine
• Synonyms: N-{[5,8-dimethoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-2-(3-methoxyphenyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2139813
• LogD (pH = 7.4): 2.5053418
• Log P: 4.337669
• Molar Refractivity: 124.2676 cm^3
• Polarizability: 48.858643 Å^3
• Polar Surface Area: 55.85 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.73
• LOG S: -5.08
• Polar Surface Area: 55.85 Å^2
• Rotatable Bonds: 6