N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2-(pyridin-3-yloxy)acetamide

• ChemBase编号: 540317
• 分子式: C17H19FN2O3
• 平均质量: 318.3427632
• 单一同位素质量: 318.1379707
• SMILES: C(=O)(N(CCOc1c(F)cccc1)CC)COc1cnccc1
• Canonical SMILES: CCN(C(=O)COc1cccnc1)CCOc1ccccc1F
• InChI: InChI=1S/C17H19FN2O3/c1-2-20(10-11-22-16-8-4-3-7-15(16)18)17(21)13-23-14-6-5-9-19-12-14/h3-9,12H,2,10-11,13H2,1H3
• InChIKey: PYHQKUZHDKIWSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2-(pyridin-3-yloxy)acetamide
• IUPAC传统名: N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2-(pyridin-3-yloxy)acetamide
• 别名: N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2-(pyridin-3-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.56526
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7941946
• LogD (pH = 7.4): 1.8589461
• Log P: 1.8598545
• 摩尔折射率: 83.5817 cm^3
• 极化性: 32.32713 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.27
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8