2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

• ChemBase编号: 584551
• 分子式: C14H16ClN3O2S
• 平均质量: 325.81374
• 单一同位素质量: 325.06517545
• SMILES: n1c(onc1CC)CNC(=O)CSCc1c(Cl)cccc1
• Canonical SMILES: CCc1noc(n1)CNC(=O)CSCc1ccccc1Cl
• InChI: InChI=1S/C14H16ClN3O2S/c1-2-12-17-14(20-18-12)7-16-13(19)9-21-8-10-5-3-4-6-11(10)15/h3-6H,2,7-9H2,1H3,(H,16,19)
• InChIKey: BABYWEGPAGAZIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• 别名: 2-[(2-chlorobenzyl)thio]-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.696168
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8574874
• LogD (pH = 7.4): 2.8574677
• Log P: 2.8574877
• 摩尔折射率: 85.1164 cm^3
• 极化性: 32.197483 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.52
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7