ethyl 5-methyl-4-{[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2-oxazole-3-carboxylate

• ChemBase编号: 60336
• 分子式: C11H14N4O3S
• 平均质量: 282.31886
• 单一同位素质量: 282.07866133
• SMILES: [nH]1c(nnc1C)SCc1c(onc1C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1noc(c1CSc1nnc([nH]1)C)C
• InChI: InChI=1S/C11H14N4O3S/c1-4-17-10(16)9-8(6(2)18-15-9)5-19-11-12-7(3)13-14-11/h4-5H2,1-3H3,(H,12,13,14)
• InChIKey: NEJVBXZFDNSWIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-methyl-4-{[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2-oxazole-3-carboxylate
• IUPAC传统名: ethyl 5-methyl-4-{[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2-oxazole-3-carboxylate
• 别名: Ethyl 5-methyl-4-{[(5-methyl-4H-1,2,4-triazol-3-yl)thio]methyl}isoxazole-3-carboxylate

登记号

• MDL号: MFCD19103342
• PubChem SID: 162026077
• PubChem CID: 46779048

理论计算性质

• Acid pKa: 9.448278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0601519
• LogD (pH = 7.4): 1.0573863
• Log P: 1.0607932
• 摩尔折射率: 73.5573 cm^3
• 极化性: 26.684 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false