ethyl 2-[(E)-2-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)diazen-1-yl]-2-ethyl-3-oxobutanoate

• ChemBase编号: 189229
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: C(/N=N/c1cc2c(oc(=O)cc2C)cc1C)(C(=O)OCC)(C(=O)C)CC
• Canonical SMILES: CCOC(=O)C(C(=O)C)(/N=N/c1cc2c(C)cc(=O)oc2cc1C)CC
• InChI: InChI=1S/C19H22N2O5/c1-6-19(13(5)22,18(24)25-7-2)21-20-15-10-14-11(3)9-17(23)26-16(14)8-12(15)4/h8-10H,6-7H2,1-5H3/b21-20+
• InChIKey: KSVNETLGCGTQCQ-QZQOTICOSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(E)-2-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)diazen-1-yl]-2-ethyl-3-oxobutanoate
• IUPAC传统名: ethyl 2-[(E)-2-(4,7-dimethyl-2-oxochromen-6-yl)diazen-1-yl]-2-ethyl-3-oxobutanoate

登记号

• PubChem SID: 164245139
• PubChem CID: 3318009

理论计算性质

• Acid pKa: 16.922915
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1701384
• LogD (pH = 7.4): 4.1701384
• Log P: 4.1701384
• 摩尔折射率: 97.7698 cm^3
• 极化性: 36.58744 Å^3
• 极化表面积: 94.39 Å^2
• 可自由旋转的化学键: 7
• 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