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

• ChemBase编号: 737848
• 分子式: C15H17Cl2N3O2
• 平均质量: 342.22038
• 单一同位素质量: 341.06978216
• SMILES: n1(c(ncc1)C)CCN(C(=O)COc1c(cc(cc1)Cl)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N(CCn1ccnc1C)C
• InChI: InChI=1S/C15H17Cl2N3O2/c1-11-18-5-6-20(11)8-7-19(2)15(21)10-22-14-4-3-12(16)9-13(14)17/h3-6,9H,7-8,10H2,1-2H3
• InChIKey: LVNHULGZIDKOQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.600828
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1603587
• LogD (pH = 7.4): 1.930701
• Log P: 2.1720483
• 摩尔折射率: 86.2122 cm^3
• 极化性: 33.41655 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.24
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6