ethyl 2-{3-cyclohexyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl}acetate

• ChemBase编号: 231705
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: n12c(nnc1SCC(=N2)CC(=O)OCC)C1CCCCC1
• Canonical SMILES: CCOC(=O)CC1=Nn2c(SC1)nnc2C1CCCCC1
• InChI: InChI=1S/C14H20N4O2S/c1-2-20-12(19)8-11-9-21-14-16-15-13(18(14)17-11)10-6-4-3-5-7-10/h10H,2-9H2,1H3
• InChIKey: FJDFNAAQHNGPSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{3-cyclohexyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl}acetate
• IUPAC传统名: ethyl 2-{3-cyclohexyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl}acetate
• 别名: (3-Cyclohexyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-acetic acid ethyl ester

登记号

• MDL号: MFCD03988223
• PubChem SID: 164287615
• PubChem CID: 3467675

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8424389
• LogD (pH = 7.4): 2.0301278
• Log P: 2.1189408
• 摩尔折射率: 84.617 cm^3
• 极化性: 31.428679 Å^3
• 极化表面积: 69.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.019

产品相关信息

• 纯度: 95%