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

• ChemBase编号: 435648
• 分子式: C13H14Cl2N4O2
• 平均质量: 329.18186
• 单一同位素质量: 328.04938107
• SMILES: n1c(n(nc1)C)CCNC(=O)COc1c(cc(cc1)Cl)Cl
• Canonical SMILES: O=C(COc1ccc(cc1Cl)Cl)NCCc1ncnn1C
• InChI: InChI=1S/C13H14Cl2N4O2/c1-19-12(17-8-18-19)4-5-16-13(20)7-21-11-3-2-9(14)6-10(11)15/h2-3,6,8H,4-5,7H2,1H3,(H,16,20)
• InChIKey: USAFXDJTDDUEIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.224115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6942708
• LogD (pH = 7.4): 1.6943715
• Log P: 1.6943734
• 摩尔折射率: 91.6508 cm^3
• 极化性: 30.7484 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: 1.75
• LOG S: -3.1
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6