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

• ChemBase编号: 730524
• 分子式: C11H14N4OS3
• 平均质量: 314.45006
• 单一同位素质量: 314.03297409
• SMILES: n1nc(c(s1)CNC(=O)Cc1nc(sc1)SCC)C
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCc1snnc1C
• InChI: InChI=1S/C11H14N4OS3/c1-3-17-11-13-8(6-18-11)4-10(16)12-5-9-7(2)14-15-19-9/h6H,3-5H2,1-2H3,(H,12,16)
• InChIKey: UVCZLROTNLZUAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.005008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2148702
• LogD (pH = 7.4): 2.2148879
• Log P: 2.214888
• 摩尔折射率: 79.2371 cm^3
• 极化性: 29.986893 Å^3
• 极化表面积: 67.77 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: 0.88
• LOG S: -2.24
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6