N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2-(2-hydroxyphenoxy)acetamide

• ChemBase编号: 755973
• 分子式: C18H20FNO4
• 平均质量: 333.3541032
• 单一同位素质量: 333.13763635
• SMILES: C(=O)(N(CCOc1c(F)cccc1)CC)COc1c(O)cccc1
• Canonical SMILES: CCN(C(=O)COc1ccccc1O)CCOc1ccccc1F
• InChI: InChI=1S/C18H20FNO4/c1-2-20(11-12-23-16-9-5-3-7-14(16)19)18(22)13-24-17-10-6-4-8-15(17)21/h3-10,21H,2,11-13H2,1H3
• InChIKey: UCWSNJJWSYAGKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.925739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7739453
• LogD (pH = 7.4): 2.7726777
• Log P: 2.7739615
• 摩尔折射率: 87.7195 cm^3
• 极化性: 33.833645 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 3.48
• LOG S: -4.61
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8