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

• ChemBase编号: 536927
• 分子式: C13H13Cl2N3O2S
• 平均质量: 346.23222
• 单一同位素质量: 345.01055303
• SMILES: n1nc(sc1CNC(=O)COc1c(cc(cc1)Cl)Cl)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C13H13Cl2N3O2S/c1-2-12-17-18-13(21-12)6-16-11(19)7-20-10-4-3-8(14)5-9(10)15/h3-5H,2,6-7H2,1H3,(H,16,19)
• InChIKey: CFQUEYYLQATEFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.814228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3146632
• LogD (pH = 7.4): 2.3145187
• Log P: 2.314667
• 摩尔折射率: 83.2727 cm^3
• 极化性: 31.771925 Å^3
• 极化表面积: 64.11 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: 1
• Log P: 2.94
• LOG S: -4.24
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6