2-(2,4-dimethoxyphenyl)-2-[methyl(quinolin-4-ylmethyl)amino]acetic acid

• ChemBase编号: 576594
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c1(C(N(Cc2c3c(ncc2)cccc3)C)C(=O)O)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(N(Cc1ccnc2c1cccc2)C)C(=O)O
• InChI: InChI=1S/C21H22N2O4/c1-23(13-14-10-11-22-18-7-5-4-6-16(14)18)20(21(24)25)17-9-8-15(26-2)12-19(17)27-3/h4-12,20H,13H2,1-3H3,(H,24,25)
• InChIKey: VCEFSVOCHNHGCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethoxyphenyl)-2-[methyl(quinolin-4-ylmethyl)amino]acetic acid
• IUPAC传统名: (2,4-dimethoxyphenyl)[methyl(quinolin-4-ylmethyl)amino]acetic acid
• 别名: (2,4-dimethoxyphenyl)[methyl(quinolin-4-ylmethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.2028089
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.44243345
• LogD (pH = 7.4): 0.4244172
• Log P: 0.44298807
• 摩尔折射率: 101.8909 cm^3
• 极化性: 40.96792 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: 3.53
• LOG S: -6.96
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 7