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

• ChemBase编号: 557650
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-({[(8-methoxyquinolin-5-yl)methyl](methyl)amino}methyl)benzoic acid
• IUPAC传统名: 2-methoxy-5-({[(8-methoxyquinolin-5-yl)methyl](methyl)amino}methyl)benzoic acid
• 别名: 2-methoxy-5-{[[(8-methoxyquinolin-5-yl)methyl](methyl)amino]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2830434
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.40716302
• LogD (pH = 7.4): 0.39854863
• Log P: 0.40835443
• 摩尔折射率: 103.3172 cm^3
• 极化性: 40.94691 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.22
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 7