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

• ChemBase编号: 414899
• 分子式: C14H15Cl2N3O3
• 平均质量: 344.1932
• 单一同位素质量: 343.04904672
• SMILES: n1c(onc1C)CN(C(=O)COc1c(cc(cc1)Cl)Cl)CC
• Canonical SMILES: CCN(C(=O)COc1ccc(cc1Cl)Cl)Cc1onc(n1)C
• InChI: InChI=1S/C14H15Cl2N3O3/c1-3-19(7-13-17-9(2)18-22-13)14(20)8-21-12-5-4-10(15)6-11(12)16/h4-6H,3,7-8H2,1-2H3
• InChIKey: HMHLJNSZYIEUOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.5081
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.68338
• LogD (pH = 7.4): 2.68338
• Log P: 2.68338
• 摩尔折射率: 83.7597 cm^3
• 极化性: 31.807123 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.64
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6