2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}acetamide

• ChemBase编号: 693254
• 分子式: C11H16N6OS3
• 平均质量: 344.47934
• 单一同位素质量: 344.05477216
• SMILES: c1(n(nnn1)C)SCCNC(=O)Cc1nc(sc1)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C11H16N6OS3/c1-3-19-11-13-8(7-21-11)6-9(18)12-4-5-20-10-14-15-16-17(10)2/h7H,3-6H2,1-2H3,(H,12,18)
• InChIKey: SAXZVUCIIDNPEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}acetamide
• 别名: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.531743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8718191
• LogD (pH = 7.4): 1.8718361
• Log P: 1.8718363
• 摩尔折射率: 99.9519 cm^3
• 极化性: 33.049664 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.72
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 8