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

• ChemBase编号: 464263
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: C(=O)(N(CCOc1c(OCC)cccc1)C)COc1cnccc1
• Canonical SMILES: CCOc1ccccc1OCCN(C(=O)COc1cccnc1)C
• InChI: InChI=1S/C18H22N2O4/c1-3-22-16-8-4-5-9-17(16)23-12-11-20(2)18(21)14-24-15-7-6-10-19-13-15/h4-10,13H,3,11-12,14H2,1-2H3
• InChIKey: UTWPGWYGUIPXLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.593924
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4938213
• LogD (pH = 7.4): 1.5585729
• Log P: 1.5594813
• 摩尔折射率: 89.8285 cm^3
• 极化性: 35.16398 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.07
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 9