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

• ChemBase编号: 423931
• 分子式: C13H13Cl2N3O3S
• 平均质量: 362.23162
• 单一同位素质量: 361.00546765
• SMILES: n1c(noc1CNC(=O)COc1c(cc(cc1)Cl)Cl)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C13H13Cl2N3O3S/c1-22-7-11-17-13(21-18-11)5-16-12(19)6-20-10-3-2-8(14)4-9(10)15/h2-4H,5-7H2,1H3,(H,16,19)
• InChIKey: QCAYHQCDNUCMCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)acetamide
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)acetamide
• 别名: 2-(2,4-dichlorophenoxy)-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.522833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.64973
• LogD (pH = 7.4): 2.6494348
• Log P: 2.6497338
• 摩尔折射率: 86.5946 cm^3
• 极化性: 33.122814 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.22
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7