N-ethyl-N-[2-(4-fluorophenoxy)ethyl]-2-methanesulfonylacetamide

• ChemBase编号: 854559
• 分子式: C13H18FNO4S
• 平均质量: 303.3497232
• 单一同位素质量: 303.09405728
• SMILES: S(=O)(=O)(CC(=O)N(CCOc1ccc(F)cc1)CC)C
• Canonical SMILES: CCN(C(=O)CS(=O)(=O)C)CCOc1ccc(cc1)F
• InChI: InChI=1S/C13H18FNO4S/c1-3-15(13(16)10-20(2,17)18)8-9-19-12-6-4-11(14)5-7-12/h4-7H,3,8-10H2,1-2H3
• InChIKey: IFZJABFVCMZZLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(4-fluorophenoxy)ethyl]-2-methanesulfonylacetamide
• IUPAC传统名: N-ethyl-N-[2-(4-fluorophenoxy)ethyl]-2-methanesulfonylacetamide
• 别名: N-ethyl-N-[2-(4-fluorophenoxy)ethyl]-2-(methylsulfonyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.544755
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.41715717
• LogD (pH = 7.4): 0.38753584
• Log P: 0.41754824
• 摩尔折射率: 73.5014 cm^3
• 极化性: 29.054369 Å^3
• 极化表面积: 63.68 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: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.89
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 7