2-(2,4-dichlorophenoxy)-N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide

• ChemBase编号: 736350
• 分子式: C14H15Cl2N3O3
• 平均质量: 344.1932
• 单一同位素质量: 343.04904672
• SMILES: n1c(noc1CC)CCNC(=O)COc1c(cc(cc1)Cl)Cl
• Canonical SMILES: CCc1onc(n1)CCNC(=O)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C14H15Cl2N3O3/c1-2-14-18-12(19-22-14)5-6-17-13(20)8-21-11-4-3-9(15)7-10(11)16/h3-4,7H,2,5-6,8H2,1H3,(H,17,20)
• InChIKey: FOECBAPAZSZTJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide
• 别名: 2-(2,4-dichlorophenoxy)-N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.068044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9377592
• LogD (pH = 7.4): 2.9377584
• Log P: 2.9377592
• 摩尔折射率: 83.4407 cm^3
• 极化性: 31.808086 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.98
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7