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

• ChemBase编号: 184826
• 分子式: C24H27NO9
• 平均质量: 473.47248
• 单一同位素质量: 473.16858145
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)[O-])cc2)c1cc2c(OCCO2)cc1.[NH2+](CCO)CCO
• Canonical SMILES: [O-]C(=O)COc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCO2)C.OCC[NH2+]CCO
• InChI: InChI=1S/C20H16O7.C4H11NO2/c1-11-19(12-2-5-15-17(8-12)25-7-6-24-15)20(23)14-4-3-13(9-16(14)27-11)26-10-18(21)22;6-3-1-5-2-4-7/h2-5,8-9H,6-7,10H2,1H3,(H,21,22);5-7H,1-4H2
• InChIKey: ARXFJFCYUKLIFT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240736
• PubChem CID: 16396093

理论计算性质

• Acid pKa: 3.0026286
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.087094374
• LogD (pH = 7.4): -1.1011935
• Log P: 2.3730857
• 摩尔折射率: 105.9016 cm^3
• 极化性: 36.24209 Å^3
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 8
• 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: Derivatives & analogs of Natural Compounds