2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]acetamide

• ChemBase编号: 720306
• 分子式: C15H19N3O2S2
• 平均质量: 337.46026
• 单一同位素质量: 337.09186886
• SMILES: n1c(scc1CC(=O)NCc1c(c(c(cn1)C)O)C)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCc1ncc(c(c1C)O)C
• InChI: InChI=1S/C15H19N3O2S2/c1-4-21-15-18-11(8-22-15)5-13(19)17-7-12-10(3)14(20)9(2)6-16-12/h6,8H,4-5,7H2,1-3H3,(H,16,20)(H,17,19)
• InChIKey: HZWDSXWMJZBUDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.791423
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9463325
• LogD (pH = 7.4): 2.949205
• Log P: 2.9494178
• 摩尔折射率: 89.9477 cm^3
• 极化性: 34.45501 Å^3
• 极化表面积: 75.11 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: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.69
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 6