N-[(2-ethoxypyridin-3-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 725229
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(C(N1CCOCC1)c1cnccc1)NCc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CNC(=O)C(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C19H24N4O3/c1-2-26-19-16(6-4-8-21-19)14-22-18(24)17(15-5-3-7-20-13-15)23-9-11-25-12-10-23/h3-8,13,17H,2,9-12,14H2,1H3,(H,22,24)
• InChIKey: GGNFMYROQXGLGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxypyridin-3-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[(2-ethoxypyridin-3-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-[(2-ethoxy-3-pyridinyl)methyl]-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.811434
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.80951226
• LogD (pH = 7.4): 0.8844988
• Log P: 0.8855377
• 摩尔折射率: 98.0481 cm^3
• 极化性: 38.077675 Å^3
• 极化表面积: 76.58 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: 0.43
• LOG S: -0.87
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 7