13-oxo-12-oxa-2,3,7-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide

• ChemBase编号: 266229
• 分子式: C10H8N4O3
• 平均质量: 232.19552
• 单一同位素质量: 232.05964014
• SMILES: n12c(c(cn2)C(=O)N)ncc2c1C(=O)OCC2
• Canonical SMILES: O=C1OCCc2c1n1ncc(c1nc2)C(=O)N
• InChI: InChI=1S/C10H8N4O3/c11-8(15)6-4-13-14-7-5(3-12-9(6)14)1-2-17-10(7)16/h3-4H,1-2H2,(H2,11,15)
• InChIKey: QYJCZUGTVLYHOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-oxo-12-oxa-2,3,7-triazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7-tetraene-5-carboxamide
• IUPAC传统名: 13-oxo-12-oxa-2,3,7-triazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7-tetraene-5-carboxamide
• 别名: 13-oxo-12-oxa-2,3,7-triazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7-tetraene-5-carboxamide

登记号

• MDL号: MFCD15209622
• PubChem SID: 164322139
• PubChem CID: 47002631

理论计算性质

• Acid pKa: 12.276801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.733022
• LogD (pH = 7.4): -0.73301536
• Log P: -0.7330205
• 摩尔折射率: 68.0644 cm^3
• 极化性: 20.933401 Å^3
• 极化表面积: 99.58 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 289 - 291°C
• 疏水性(logP): -0.507

产品相关信息

• 纯度: 95%