bis(2-hydroxyethyl)azanium 2-{[3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase编号: 192226
• 分子式: C25H29NO9
• 平均质量: 487.49906
• 单一同位素质量: 487.18423151
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)OCC(=O)[O-])c1cc2c(OCO2)cc1.[NH2+](CCO)CCO
• Canonical SMILES: CCc1cc2c(cc1OCC(=O)[O-])oc(c(c2=O)c1ccc2c(c1)OCO2)C.OCC[NH2+]CCO
• InChI: InChI=1S/C21H18O7.C4H11NO2/c1-3-12-6-14-17(8-16(12)25-9-19(22)23)28-11(2)20(21(14)24)13-4-5-15-18(7-13)27-10-26-15;6-3-1-5-2-4-7/h4-8H,3,9-10H2,1-2H3,(H,22,23);5-7H,1-4H2
• InChIKey: LVEFZIJRGZYTQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(2-hydroxyethyl)azanium 2-{[3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate
• IUPAC传统名: bis(2-hydroxyethyl)azanium 2-{[3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxy}acetate

登记号

• PubChem SID: 164248136
• PubChem CID: 16397809

理论计算性质

• Acid pKa: 3.235784
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.1975651
• LogD (pH = 7.4): 0.002245478
• Log P: 3.4411767
• 摩尔折射率: 110.3533 cm^3
• 极化性: 37.996754 Å^3
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: bis(2-hydroxyethyl)ammonium
• 分类: Rare Derivatives of Natural Compounds