methyl 2-{[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetate

• ChemBase编号: 312423
• 分子式: C6H9N3O3S
• 平均质量: 203.21896
• 单一同位素质量: 203.03646216
• SMILES: o1c(nnc1CN)SCC(=O)OC
• Canonical SMILES: COC(=O)CSc1nnc(o1)CN
• InChI: InChI=1S/C6H9N3O3S/c1-11-5(10)3-13-6-9-8-4(2-7)12-6/h2-3,7H2,1H3
• InChIKey: LSWOZIFYCDLFPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetate
• IUPAC传统名: methyl 2-{[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetate
• 别名: methyl {[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]thio}acetate

登记号

• MDL号: MFCD08691919

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8684895
• LogD (pH = 7.4): -1.416887
• Log P: -1.2213689
• 摩尔折射率: 48.0175 cm^3
• 极化性: 18.335392 Å^3
• 极化表面积: 91.24 Å^2