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

• ChemBase编号: 841241
• 分子式: C12H16N4O2S2
• 平均质量: 312.41104
• 单一同位素质量: 312.07146777
• SMILES: c1(nonc1C)CN(C(=O)Cc1nc(sc1)SCC)C
• Canonical SMILES: CCSc1scc(n1)CC(=O)N(Cc1nonc1C)C
• InChI: InChI=1S/C12H16N4O2S2/c1-4-19-12-13-9(7-20-12)5-11(17)16(3)6-10-8(2)14-18-15-10/h7H,4-6H2,1-3H3
• InChIKey: MALAWVMXBULWHU-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-1,2,5-oxadiazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
• 别名: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3876872
• LogD (pH = 7.4): 1.3877041
• Log P: 1.3877044
• 摩尔折射率: 79.9001 cm^3
• 极化性: 30.016117 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.46
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6