2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[2-(3-methylthiophen-2-yl)ethyl]acetamide

• ChemBase编号: 357868
• 分子式: C14H18N2OS3
• 平均质量: 326.50052
• 单一同位素质量: 326.05812621
• SMILES: n1c(scc1CC(=O)NCCc1c(ccs1)C)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCCc1sccc1C
• InChI: InChI=1S/C14H18N2OS3/c1-3-18-14-16-11(9-20-14)8-13(17)15-6-4-12-10(2)5-7-19-12/h5,7,9H,3-4,6,8H2,1-2H3,(H,15,17)
• InChIKey: MXDGRAARGUQIQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.072331
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0772877
• LogD (pH = 7.4): 4.077305
• Log P: 4.077305
• 摩尔折射率: 87.36 cm^3
• 极化性: 33.463642 Å^3
• 极化表面积: 41.99 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: 2
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.06
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 7