2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide

• ChemBase编号: 496656
• 分子式: C16H20N2OS3
• 平均质量: 352.5378
• 单一同位素质量: 352.07377627
• SMILES: n1c(scc1CC(=O)NCc1c2c(sc1)CCCC2)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCc1csc2c1CCCC2
• InChI: InChI=1S/C16H20N2OS3/c1-2-20-16-18-12(10-22-16)7-15(19)17-8-11-9-21-14-6-4-3-5-13(11)14/h9-10H,2-8H2,1H3,(H,17,19)
• InChIKey: BDEGJRQQNJUKPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide
• 别名: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.979657
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7274594
• LogD (pH = 7.4): 4.727476
• Log P: 4.7274766
• 摩尔折射率: 95.0896 cm^3
• 极化性: 36.332973 Å^3
• 极化表面积: 41.99 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: 2
• 质子供体: 1
• Log P: 3.96
• LOG S: -5.15
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 6