3-({[5,8-dimethoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}(methyl)amino)propane-1,2-diol

• ChemBase ID: 624636
• Molecular Formular: C23H28N2O4
• Molecular Mass: 396.47942
• Monoisotopic Mass: 396.20490739
• SMILES: n1c(c(cc2c1c(ccc2OC)OC)CN(CC(O)CO)C)c1cc(ccc1)C
• Canonical SMILES: OCC(CN(Cc1cc2c(OC)ccc(c2nc1c1cccc(c1)C)OC)C)O
• InChI: InChI=1S/C23H28N2O4/c1-15-6-5-7-16(10-15)22-17(12-25(2)13-18(27)14-26)11-19-20(28-3)8-9-21(29-4)23(19)24-22/h5-11,18,26-27H,12-14H2,1-4H3
• InChIKey: JTQKRYDLXDRNPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[5,8-dimethoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}(methyl)amino)propane-1,2-diol
• IUPAC Traditional name: 3-({[5,8-dimethoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}(methyl)amino)propane-1,2-diol
• Synonyms: 3-[{[5,8-dimethoxy-2-(3-methylphenyl)-3-quinolinyl]methyl}(methyl)amino]-1,2-propanediol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.997567
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.03956709
• LogD (pH = 7.4): 1.6669557
• Log P: 2.9830148
• Molar Refractivity: 113.5086 cm^3
• Polarizability: 46.706097 Å^3
• Polar Surface Area: 75.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.31
• LOG S: -3.91
• Polar Surface Area: 75.05 Å^2
• Rotatable Bonds: 8