5-hydroxy-5-(4-hydroxy-2-oxo-2H-chromen-3-yl)-1,3-diazinane-2,4,6-trione

• ChemBase编号: 219048
• 分子式: C13H8N2O7
• 平均质量: 304.21182
• 单一同位素质量: 304.03315061
• SMILES: c1(C2(C(=O)NC(=O)NC2=O)O)c(c2c(oc1=O)cccc2)O
• Canonical SMILES: O=C1NC(=O)C(C(=O)N1)(O)c1c(=O)oc2c(c1O)cccc2
• InChI: InChI=1S/C13H8N2O7/c16-8-5-3-1-2-4-6(5)22-9(17)7(8)13(21)10(18)14-12(20)15-11(13)19/h1-4,16,21H,(H2,14,15,18,19,20)
• InChIKey: DJEQCVNTEYKHSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-5-(4-hydroxy-2-oxo-2H-chromen-3-yl)-1,3-diazinane-2,4,6-trione
• IUPAC传统名: 5-hydroxy-5-(4-hydroxy-2-oxochromen-3-yl)-1,3-diazinane-2,4,6-trione

登记号

• PubChem SID: 164274958
• PubChem CID: 54715632

理论计算性质

• Acid pKa: 5.3768773
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.615136
• LogD (pH = 7.4): -3.4234235
• Log P: -1.2470745
• 摩尔折射率: 68.5891 cm^3
• 极化性: 26.351257 Å^3
• 极化表面积: 142.03 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds