2-(3,5-dimethoxyphenyl)-2-[methyl(pyridin-2-ylmethyl)amino]acetic acid

• ChemBase编号: 372165
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: N(C(c1cc(cc(c1)OC)OC)C(=O)O)(Cc1ncccc1)C
• Canonical SMILES: COc1cc(cc(c1)OC)C(N(Cc1ccccn1)C)C(=O)O
• InChI: InChI=1S/C17H20N2O4/c1-19(11-13-6-4-5-7-18-13)16(17(20)21)12-8-14(22-2)10-15(9-12)23-3/h4-10,16H,11H2,1-3H3,(H,20,21)
• InChIKey: AULKTZODFGEVQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethoxyphenyl)-2-[methyl(pyridin-2-ylmethyl)amino]acetic acid
• IUPAC传统名: (3,5-dimethoxyphenyl)[methyl(pyridin-2-ylmethyl)amino]acetic acid
• 别名: (3,5-dimethoxyphenyl)[methyl(pyridin-2-ylmethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.3539464
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.35004488
• LogD (pH = 7.4): -1.4287667
• Log P: -0.20898755
• 摩尔折射率: 85.2905 cm^3
• 极化性: 33.464066 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: 2.17
• LOG S: -4.13
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 7