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

• ChemBase编号: 518081
• 分子式: C13H18N4OS2
• 平均质量: 310.43822
• 单一同位素质量: 310.09220322
• SMILES: n1c(scc1CC(=O)N(Cc1nc(c[nH]1)C)C)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C13H18N4OS2/c1-4-19-13-16-10(8-20-13)5-12(18)17(3)7-11-14-6-9(2)15-11/h6,8H,4-5,7H2,1-3H3,(H,14,15)
• InChIKey: HMXAJFXUGHIRBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999558
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0435838
• LogD (pH = 7.4): 1.6528677
• Log P: 1.6720836
• 摩尔折射率: 82.3335 cm^3
• 极化性: 31.642448 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.33
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6