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

• ChemBase编号: 758591
• 分子式: C13H12Cl2N2O3
• 平均质量: 315.15198
• 单一同位素质量: 314.02249761
• SMILES: n1oc(cc1C)CNC(=O)COc1c(cc(cc1)Cl)Cl
• Canonical SMILES: O=C(COc1ccc(cc1Cl)Cl)NCc1onc(c1)C
• InChI: InChI=1S/C13H12Cl2N2O3/c1-8-4-10(20-17-8)6-16-13(18)7-19-12-3-2-9(14)5-11(12)15/h2-5H,6-7H2,1H3,(H,16,18)
• InChIKey: ODIYKRMPEQXLCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.906513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0587645
• LogD (pH = 7.4): 2.0586505
• Log P: 2.0587704
• 摩尔折射率: 75.4579 cm^3
• 极化性: 28.977608 Å^3
• 极化表面积: 64.36 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: 1
• Log P: 2.44
• LOG S: -3.58
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5