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

• ChemBase编号: 835626
• 分子式: C13H18N4OS3
• 平均质量: 342.50322
• 单一同位素质量: 342.06427422
• SMILES: c1(n(ccn1)C)SCCNC(=O)Cc1nc(sc1)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCCSc1nccn1C
• InChI: InChI=1S/C13H18N4OS3/c1-3-19-13-16-10(9-21-13)8-11(18)14-5-7-20-12-15-4-6-17(12)2/h4,6,9H,3,5,7-8H2,1-2H3,(H,14,18)
• InChIKey: NSFVQLUYAIEBPK-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-imidazol-2-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}acetamide
• 别名: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.790512
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4199188
• LogD (pH = 7.4): 2.5946898
• Log P: 2.5975764
• 摩尔折射率: 90.3268 cm^3
• 极化性: 34.71064 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.23
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8