2-(2,6-dimethoxypyridin-3-yl)-2-(morpholin-4-yl)acetic acid

• ChemBase编号: 617605
• 分子式: C13H18N2O5
• 平均质量: 282.29242
• 单一同位素质量: 282.12157169
• SMILES: c1(c(nc(cc1)OC)OC)C(N1CCOCC1)C(=O)O
• Canonical SMILES: COc1nc(OC)ccc1C(C(=O)O)N1CCOCC1
• InChI: InChI=1S/C13H18N2O5/c1-18-10-4-3-9(12(14-10)19-2)11(13(16)17)15-5-7-20-8-6-15/h3-4,11H,5-8H2,1-2H3,(H,16,17)
• InChIKey: OJKJRNQTPRFTAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethoxypyridin-3-yl)-2-(morpholin-4-yl)acetic acid
• IUPAC传统名: (2,6-dimethoxypyridin-3-yl)(morpholin-4-yl)acetic acid
• 别名: (2,6-dimethoxypyridin-3-yl)(morpholin-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 4.5647674
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0549488
• LogD (pH = 7.4): -2.3520868
• Log P: 1.0419818
• 摩尔折射率: 70.9016 cm^3
• 极化性: 27.614017 Å^3
• 极化表面积: 81.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.95
• LOG S: -4.14
• 极化表面积: 81.12 Å^2
• 可自由旋转的化学键: 5