2-[4-({[(4,6-dimethylpyridin-2-yl)methyl](methyl)amino}methyl)-2-methoxyphenoxy]propanoic acid

• ChemBase编号: 389751
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: n1c(CN(Cc2cc(c(OC(C(=O)O)C)cc2)OC)C)cc(cc1C)C
• Canonical SMILES: COc1cc(ccc1OC(C(=O)O)C)CN(Cc1cc(C)cc(n1)C)C
• InChI: InChI=1S/C20H26N2O4/c1-13-8-14(2)21-17(9-13)12-22(4)11-16-6-7-18(19(10-16)25-5)26-15(3)20(23)24/h6-10,15H,11-12H2,1-5H3,(H,23,24)
• InChIKey: PBSIUYVAENHROG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[(4,6-dimethylpyridin-2-yl)methyl](methyl)amino}methyl)-2-methoxyphenoxy]propanoic acid
• IUPAC传统名: 2-[4-({[(4,6-dimethylpyridin-2-yl)methyl](methyl)amino}methyl)-2-methoxyphenoxy]propanoic acid
• 别名: 2-(4-{[[(4,6-dimethylpyridin-2-yl)methyl](methyl)amino]methyl}-2-methoxyphenoxy)propanoic acid

理论计算性质

JChem

• Acid pKa: 2.8844488
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.20282415
• LogD (pH = 7.4): -0.18529598
• Log P: 0.20172574
• 摩尔折射率: 99.6718 cm^3
• 极化性: 38.829807 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: 2.57
• LOG S: -4.78
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 8