2-(2,4-dichlorophenoxy)-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]acetamide

• ChemBase编号: 675849
• 分子式: C16H20Cl2N4O2
• 平均质量: 371.2616
• 单一同位素质量: 370.09633126
• SMILES: c1(ncnn1C)C(NC(=O)COc1c(cc(cc1)Cl)Cl)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)COc1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C16H20Cl2N4O2/c1-10(2)6-13(16-19-9-20-22(16)3)21-15(23)8-24-14-5-4-11(17)7-12(14)18/h4-5,7,9-10,13H,6,8H2,1-3H3,(H,21,23)
• InChIKey: VMFXCIDLCRWIMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.954059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2801926
• LogD (pH = 7.4): 3.280127
• Log P: 3.280235
• 摩尔折射率: 105.1189 cm^3
• 极化性: 36.224293 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 3.53
• LOG S: -4.92
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7