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

• ChemBase编号: 521658
• 分子式: C14H16Cl2N4O2
• 平均质量: 343.20844
• 单一同位素质量: 342.06503113
• SMILES: c1(n(cnn1)CCC)CNC(=O)COc1c(cc(cc1)Cl)Cl
• Canonical SMILES: CCCn1cnnc1CNC(=O)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C14H16Cl2N4O2/c1-2-5-20-9-18-19-13(20)7-17-14(21)8-22-12-4-3-10(15)6-11(12)16/h3-4,6,9H,2,5,7-8H2,1H3,(H,17,21)
• InChIKey: SLGFHVRFEFWGOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.111092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7399855
• LogD (pH = 7.4): 1.7400286
• Log P: 1.7401049
• 摩尔折射率: 86.2142 cm^3
• 极化性: 32.579483 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: 2.83
• LOG S: -4.12
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7