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

• ChemBase编号: 782182
• 分子式: C13H18N4O2S2
• 平均质量: 326.43762
• 单一同位素质量: 326.08711784
• SMILES: n1c(noc1C)CCN(C(=O)Cc1nc(sc1)SCC)C
• Canonical SMILES: CCSc1scc(n1)CC(=O)N(CCc1noc(n1)C)C
• InChI: InChI=1S/C13H18N4O2S2/c1-4-20-13-15-10(8-21-13)7-12(18)17(3)6-5-11-14-9(2)19-16-11/h8H,4-7H2,1-3H3
• InChIKey: JUJWFXSVKOQHHB-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-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide
• 别名: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2657077
• LogD (pH = 7.4): 2.265725
• Log P: 2.2657251
• 摩尔折射率: 84.7271 cm^3
• 极化性: 31.83916 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.38
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 7