2-(2,4-dichlorophenoxy)-N-ethyl-N-(oxan-4-ylmethyl)acetamide

• ChemBase编号: 646680
• 分子式: C16H21Cl2NO3
• 平均质量: 346.24884
• 单一同位素质量: 345.0898489
• SMILES: C(=O)(N(CC1CCOCC1)CC)COc1c(cc(cc1)Cl)Cl
• Canonical SMILES: CCN(C(=O)COc1ccc(cc1Cl)Cl)CC1CCOCC1
• InChI: InChI=1S/C16H21Cl2NO3/c1-2-19(10-12-5-7-21-8-6-12)16(20)11-22-15-4-3-13(17)9-14(15)18/h3-4,9,12H,2,5-8,10-11H2,1H3
• InChIKey: YXHGIKJZBBXYMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.584225
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9206514
• LogD (pH = 7.4): 2.9206514
• Log P: 2.9206514
• 摩尔折射率: 87.8731 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: 2.81
• LOG S: -4.12
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6