2-(2-ethoxypyridin-3-yl)-2-(morpholin-4-yl)acetic acid

• ChemBase编号: 585741
• 分子式: C13H18N2O4
• 平均质量: 266.29302
• 单一同位素质量: 266.12665707
• SMILES: c1(C(N2CCOCC2)C(=O)O)c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1C(C(=O)O)N1CCOCC1
• InChI: InChI=1S/C13H18N2O4/c1-2-19-12-10(4-3-5-14-12)11(13(16)17)15-6-8-18-9-7-15/h3-5,11H,2,6-9H2,1H3,(H,16,17)
• InChIKey: BSLQTXUGDKSUSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5700705
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.97837573
• LogD (pH = 7.4): -2.370524
• Log P: -0.2983236
• 摩尔折射率: 68.8735 cm^3
• 极化性: 26.889132 Å^3
• 极化表面积: 71.89 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: 6
• 质子供体: 1
• Log P: 1.0
• LOG S: -4.07
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5