2-(2,6-dimethoxy-4-methylphenyl)-2-[(2-hydroxyethyl)(methyl)amino]acetic acid

• ChemBase编号: 787893
• 分子式: C14H21NO5
• 平均质量: 283.32024
• 单一同位素质量: 283.14197278
• SMILES: c1(c(cc(cc1OC)C)OC)C(C(=O)O)N(CCO)C
• Canonical SMILES: OCCN(C(c1c(OC)cc(cc1OC)C)C(=O)O)C
• InChI: InChI=1S/C14H21NO5/c1-9-7-10(19-3)12(11(8-9)20-4)13(14(17)18)15(2)5-6-16/h7-8,13,16H,5-6H2,1-4H3,(H,17,18)
• InChIKey: XTNDPRBVZUNVTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethoxy-4-methylphenyl)-2-[(2-hydroxyethyl)(methyl)amino]acetic acid
• IUPAC传统名: (2,6-dimethoxy-4-methylphenyl)[(2-hydroxyethyl)(methyl)amino]acetic acid
• 别名: (2,6-dimethoxy-4-methylphenyl)[(2-hydroxyethyl)(methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.8216834
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1778088
• LogD (pH = 7.4): -2.069196
• Log P: -1.1329079
• 摩尔折射率: 74.6905 cm^3
• 极化性: 29.032118 Å^3
• 极化表面积: 79.23 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: 2
• Log P: 2.05
• LOG S: -5.09
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 7