ethyl 4-{1-[(carbamothioylamino)imino]ethyl}-5-methyl-1,2-oxazole-3-carboxylate

• ChemBase编号: 86571
• 分子式: C10H14N4O3S
• 平均质量: 270.30816
• 单一同位素质量: 270.07866133
• SMILES: n1c(c(c(o1)C)/C(=N/NC(=S)N)/C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1noc(c1/C(=N/NC(=S)N)/C)C
• InChI: InChI=1S/C10H14N4O3S/c1-4-16-9(15)8-7(6(3)17-14-8)5(2)12-13-10(11)18/h4H2,1-3H3,(H3,11,13,18)
• InChIKey: FCOAOYTYWMAUHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[(carbamothioylamino)imino]ethyl}-5-methyl-1,2-oxazole-3-carboxylate
• IUPAC传统名: ethyl 4-{1-[(carbamothioylamino)imino]ethyl}-5-methyl-1,2-oxazole-3-carboxylate
• 别名: ethyl 4-[2-(aminocarbothioyl)ethanehydrazonoyl]-5-methylisoxazole-3-carboxylate

登记号

• MDL号: MFCD02090492
• PubChem SID: 162073687
• PubChem CID: 9583091

理论计算性质

• Acid pKa: 11.661462
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6206639
• LogD (pH = 7.4): 0.6206657
• Log P: 0.6206715
• 摩尔折射率: 71.045 cm^3
• 极化性: 26.384521 Å^3
• 极化表面积: 102.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true