2-(2,4-dichlorophenoxy)-N-methyl-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 399377
• 分子式: C16H18Cl2N2O3
• 平均质量: 357.23172
• 单一同位素质量: 356.06944781
• SMILES: n1c(cc(o1)CN(C(=O)COc1c(cc(cc1)Cl)Cl)C)C(C)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N(Cc1onc(c1)C(C)C)C
• InChI: InChI=1S/C16H18Cl2N2O3/c1-10(2)14-7-12(23-19-14)8-20(3)16(21)9-22-15-5-4-11(17)6-13(15)18/h4-7,10H,8-9H2,1-3H3
• InChIKey: CBWYTBWCKMGGPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-N-methyl-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-N-methylacetamide
• 别名: 2-(2,4-dichlorophenoxy)-N-[(3-isopropyl-5-isoxazolyl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.552145
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5259662
• LogD (pH = 7.4): 3.5259686
• Log P: 3.5259686
• 摩尔折射率: 89.556 cm^3
• 极化性: 34.448757 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 2.88
• LOG S: -4.26
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6