2-(2,4-dichlorophenoxy)-N-methyl-N-[2-(oxan-2-yl)ethyl]acetamide

• ChemBase编号: 698729
• 分子式: C16H21Cl2NO3
• 平均质量: 346.24884
• 单一同位素质量: 345.0898489
• SMILES: C(=O)(N(CCC1OCCCC1)C)COc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N(CCC1CCCCO1)C
• InChI: InChI=1S/C16H21Cl2NO3/c1-19(8-7-13-4-2-3-9-21-13)16(20)11-22-15-6-5-12(17)10-14(15)18/h5-6,10,13H,2-4,7-9,11H2,1H3
• InChIKey: LMELAYIBDNGSNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-N-methyl-N-[2-(oxan-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-N-methyl-N-[2-(oxan-2-yl)ethyl]acetamide
• 别名: 2-(2,4-dichlorophenoxy)-N-methyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.614567
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.065174
• LogD (pH = 7.4): 3.065174
• Log P: 3.065174
• 摩尔折射率: 87.5521 cm^3
• 极化性: 34.40608 Å^3
• 极化表面积: 38.77 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: 2.77
• LOG S: -4.09
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6