ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 76701
• 分子式: C16H13N7O5
• 平均质量: 383.31832
• 单一同位素质量: 383.09781655
• SMILES: n1c(c(no1)n1c(c(nn1)C(=O)OCC)CN1C(=O)c2ccccc2C1=O)N
• Canonical SMILES: CCOC(=O)c1nnn(c1CN1C(=O)c2c(C1=O)cccc2)c1nonc1N
• InChI: InChI=1S/C16H13N7O5/c1-2-27-16(26)11-10(23(21-18-11)13-12(17)19-28-20-13)7-22-14(24)8-5-3-4-6-9(8)15(22)25/h3-6H,2,7H2,1H3,(H2,17,19)
• InChIKey: ZKFYGSQWMXHPHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-1,2,3-triazole-4-carboxylate
• 别名: Ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxylate; Ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(phthalimid-1-yl)methyl]-1H-1,2,3-triazole-4-carboxylate

登记号

• MDL号: MFCD01239977
• PubChem SID: 162041605
• PubChem CID: 2061001

理论计算性质

• Acid pKa: 12.604446
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.7614856
• LogD (pH = 7.4): 0.7614831
• Log P: 0.76148564
• 摩尔折射率: 97.5202 cm^3
• 极化性: 33.946156 Å^3
• 极化表面积: 159.33 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