2-(2,4-dichlorophenoxy)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide

• ChemBase编号: 698511
• 分子式: C14H14Cl2N2O3
• 平均质量: 329.17856
• 单一同位素质量: 328.03814768
• SMILES: c1(nocc1)C(N(C(=O)COc1c(cc(cc1)Cl)Cl)C)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C14H14Cl2N2O3/c1-9(12-5-6-21-17-12)18(2)14(19)8-20-13-4-3-10(15)7-11(13)16/h3-7,9H,8H2,1-2H3
• InChIKey: IXJZJVPLJLBBNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.528126
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8813112
• LogD (pH = 7.4): 2.8813114
• Log P: 2.8813114
• 摩尔折射率: 79.8573 cm^3
• 极化性: 30.874022 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.21
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5