(3Z)-3-(2-oxo-2-phenylethylidene)-1H,2H,3H,4H,5H-chromeno[3,4-b]pyrazine-2,5-dione

• ChemBase编号: 189328
• 分子式: C19H12N2O4
• 平均质量: 332.30958
• 单一同位素质量: 332.07970687
• SMILES: c12c([nH]c(=O)/c(=C/C(=O)c3ccccc3)/[nH]1)c1c(oc2=O)cccc1
• Canonical SMILES: O=C(c1ccccc1)/C=c/1\[nH]c2c(=O)oc3c(c2[nH]c1=O)cccc3
• InChI: InChI=1S/C19H12N2O4/c22-14(11-6-2-1-3-7-11)10-13-18(23)21-16-12-8-4-5-9-15(12)25-19(24)17(16)20-13/h1-10,20H,(H,21,23)/b13-10-
• InChIKey: YAGIYJACSPKKKT-RAXLEYEMSA-N

名称和登记号

名称

• IUPAC标准名: (3Z)-3-(2-oxo-2-phenylethylidene)-1H,2H,3H,4H,5H-chromeno[3,4-b]pyrazine-2,5-dione
• IUPAC传统名: (3Z)-3-(2-oxo-2-phenylethylidene)-1H,4H-chromeno[3,4-b]pyrazine-2,5-dione

登记号

• PubChem SID: 164245238
• PubChem CID: 5367069

理论计算性质

• Acid pKa: 8.602147
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1660403
• LogD (pH = 7.4): 1.1429974
• Log P: 1.1663443
• 摩尔折射率: 92.4282 cm^3
• 极化性: 34.09426 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds