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

• ChemBase编号: 481193
• 分子式: C15H17Cl2N3O3
• 平均质量: 358.21978
• 单一同位素质量: 357.06469678
• SMILES: c1(nnc(o1)CC)CN(C(=O)COc1c(cc(cc1)Cl)Cl)CC
• Canonical SMILES: CCN(C(=O)COc1ccc(cc1Cl)Cl)Cc1nnc(o1)CC
• InChI: InChI=1S/C15H17Cl2N3O3/c1-3-13-18-19-14(23-13)8-20(4-2)15(21)9-22-12-6-5-10(16)7-11(12)17/h5-7H,3-4,8-9H2,1-2H3
• InChIKey: NFAAEMJOMHWRSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.50824
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1015446
• LogD (pH = 7.4): 2.1015446
• Log P: 2.1015446
• 摩尔折射率: 88.5124 cm^3
• 极化性: 33.628654 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 2.79
• LOG S: -4.19
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7