2-(2,6-dimethoxyphenyl)-2-{[(5-ethylpyridin-2-yl)methyl](methyl)amino}acetic acid

• ChemBase编号: 548768
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(C(N(Cc2ncc(cc2)CC)C)C(=O)O)c(OC)cccc1OC
• Canonical SMILES: CCc1ccc(nc1)CN(C(c1c(OC)cccc1OC)C(=O)O)C
• InChI: InChI=1S/C19H24N2O4/c1-5-13-9-10-14(20-11-13)12-21(2)18(19(22)23)17-15(24-3)7-6-8-16(17)25-4/h6-11,18H,5,12H2,1-4H3,(H,22,23)
• InChIKey: QTSRYUIUTAFODN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethoxyphenyl)-2-{[(5-ethylpyridin-2-yl)methyl](methyl)amino}acetic acid
• IUPAC传统名: (2,6-dimethoxyphenyl)({[(5-ethylpyridin-2-yl)methyl](methyl)amino})acetic acid
• 别名: (2,6-dimethoxyphenyl)[[(5-ethylpyridin-2-yl)methyl](methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 3.4557114
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.89957905
• LogD (pH = 7.4): -0.47119233
• Log P: 1.3451823
• 摩尔折射率: 94.9327 cm^3
• 极化性: 37.064983 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.16
• LOG S: -5.18
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 8