2-(2,4-dichlorophenoxy)-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide

• ChemBase编号: 716996
• 分子式: C14H16Cl2N4O2
• 平均质量: 343.20844
• 单一同位素质量: 342.06503113
• SMILES: c1(ncnn1CC)C(NC(=O)COc1c(cc(cc1)Cl)Cl)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)COc1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C14H16Cl2N4O2/c1-3-20-14(17-8-18-20)9(2)19-13(21)7-22-12-5-4-10(15)6-11(12)16/h4-6,8-9H,3,7H2,1-2H3,(H,19,21)
• InChIKey: JCHNEJWQDMNHTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.826837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.382892
• LogD (pH = 7.4): 2.3827884
• Log P: 2.382933
• 摩尔折射率: 96.1939 cm^3
• 极化性: 32.57093 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.97
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6