methyl 13-oxo-12-oxa-2,3,5,7-tetraazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-4-carboxylate

• ChemBase编号: 257051
• 分子式: C10H8N4O4
• 平均质量: 248.19492
• 单一同位素质量: 248.05455476
• SMILES: n12c(nc(n1)C(=O)OC)ncc1c2C(=O)OCC1
• Canonical SMILES: COC(=O)c1nn2c(n1)ncc1c2C(=O)OCC1
• InChI: InChI=1S/C10H8N4O4/c1-17-9(16)7-12-10-11-4-5-2-3-18-8(15)6(5)14(10)13-7/h4H,2-3H2,1H3
• InChIKey: OWUNDGNAJNWDCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 13-oxo-12-oxa-2,3,5,7-tetraazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7-tetraene-4-carboxylate
• IUPAC传统名: methyl 13-oxo-12-oxa-2,3,5,7-tetraazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7-tetraene-4-carboxylate
• 别名: methyl 9-oxo-6,9-dihydro-7H-pyrano[4,3-e][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

登记号

• MDL号: MFCD11099562
• PubChem SID: 164312961
• PubChem CID: 39869793

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.30687246
• LogD (pH = 7.4): 0.30687246
• Log P: 0.30687246
• 摩尔折射率: 70.5035 cm^3
• 极化性: 21.729963 Å^3
• 极化表面积: 95.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 197 - 199°C
• 疏水性(logP): -0.455

产品相关信息

• 纯度: 95%