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

• ChemBase编号: 550234
• 分子式: C14H19N3OS3
• 平均质量: 341.51516
• 单一同位素质量: 341.06902524
• SMILES: n1c(sc(c1C)C)CCNC(=O)Cc1nc(sc1)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C14H19N3OS3/c1-4-19-14-17-11(8-20-14)7-12(18)15-6-5-13-16-9(2)10(3)21-13/h8H,4-7H2,1-3H3,(H,15,18)
• InChIKey: SWSGCNVHWODXGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.841864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1073573
• LogD (pH = 7.4): 3.1085289
• Log P: 3.1085439
• 摩尔折射率: 89.4461 cm^3
• 极化性: 34.373272 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.49
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 7