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

• ChemBase编号: 647991
• 分子式: C13H12Cl2N2O2S
• 平均质量: 331.21758
• 单一同位素质量: 329.99965399
• SMILES: n1c(csc1C)CNC(=O)COc1c(cc(cc1)Cl)Cl
• Canonical SMILES: O=C(NCc1csc(n1)C)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C13H12Cl2N2O2S/c1-8-17-10(7-20-8)5-16-13(18)6-19-12-3-2-9(14)4-11(12)15/h2-4,7H,5-6H2,1H3,(H,16,18)
• InChIKey: AXWRUDNCDVCQKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.341472
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5051882
• LogD (pH = 7.4): 2.5061266
• Log P: 2.5061831
• 摩尔折射率: 78.6738 cm^3
• 极化性: 30.750725 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.18
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5