ethyl 2-[3-(4-tert-butylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate

• ChemBase编号: 231888
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: n12c(nnc1SCC(=N2)CC(=O)OCC)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: CCOC(=O)CC1=Nn2c(SC1)nnc2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C18H22N4O2S/c1-5-24-15(23)10-14-11-25-17-20-19-16(22(17)21-14)12-6-8-13(9-7-12)18(2,3)4/h6-9H,5,10-11H2,1-4H3
• InChIKey: OVKGAOZDROEACM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[3-(4-tert-butylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate
• IUPAC传统名: ethyl 2-[3-(4-tert-butylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate
• 别名: [3-(4-tert-Butyl-phenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-acetic acid ethyl ester

登记号

• MDL号: MFCD04610465
• PubChem SID: 164287798
• PubChem CID: 3852843

理论计算性质

• Acid pKa: 19.113691
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.427582
• LogD (pH = 7.4): 3.4025614
• Log P: 3.4522004
• 摩尔折射率: 112.7416 cm^3
• 极化性: 38.699593 Å^3
• 极化表面积: 69.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.553

产品相关信息

• 纯度: 95%