2-methoxy-5-({[(8-methoxyquinolin-5-yl)methyl](methyl)amino}methyl)benzoic acid

• ChemBase ID: 557650
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: c1(C(=O)O)c(ccc(c1)CN(Cc1c2c(nccc2)c(cc1)OC)C)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN(Cc1ccc(c2c1cccn2)OC)C
• InChI: InChI=1S/C21H22N2O4/c1-23(12-14-6-8-18(26-2)17(11-14)21(24)25)13-15-7-9-19(27-3)20-16(15)5-4-10-22-20/h4-11H,12-13H2,1-3H3,(H,24,25)
• InChIKey: HVAFMWUHUKYNIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-({[(8-methoxyquinolin-5-yl)methyl](methyl)amino}methyl)benzoic acid
• IUPAC Traditional name: 2-methoxy-5-({[(8-methoxyquinolin-5-yl)methyl](methyl)amino}methyl)benzoic acid
• Synonyms: 2-methoxy-5-{[[(8-methoxyquinolin-5-yl)methyl](methyl)amino]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2830434
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.40716302
• LogD (pH = 7.4): 0.39854863
• Log P: 0.40835443
• Molar Refractivity: 103.3172 cm^3
• Polarizability: 40.94691 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.75
• LOG S: -4.22
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 7