bis(2-hydroxyethyl)azanium 8-(7-methoxy-4-oxo-4H-chromen-2-yl)-2,4-dihydro-1,3-benzodioxine-6-carboxylate

• ChemBase编号: 185033
• 分子式: C23H25NO9
• 平均质量: 459.4459
• 单一同位素质量: 459.15293139
• SMILES: c1(c2c3c(cc(c2)C(=O)[O-])COCO3)cc(=O)c2c(o1)cc(cc2)OC.[NH2+](CCO)CCO
• Canonical SMILES: COc1ccc2c(c1)oc(cc2=O)c1cc(cc2c1OCOC2)C(=O)[O-].OCC[NH2+]CCO
• InChI: InChI=1S/C19H14O7.C4H11NO2/c1-23-12-2-3-13-15(20)7-17(26-16(13)6-12)14-5-10(19(21)22)4-11-8-24-9-25-18(11)14;6-3-1-5-2-4-7/h2-7H,8-9H2,1H3,(H,21,22);5-7H,1-4H2
• InChIKey: AJDRJARKGULQLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(2-hydroxyethyl)azanium 8-(7-methoxy-4-oxo-4H-chromen-2-yl)-2,4-dihydro-1,3-benzodioxine-6-carboxylate
• IUPAC传统名: bis(2-hydroxyethyl)azanium 8-(7-methoxy-4-oxochromen-2-yl)-2,4-dihydro-1,3-benzodioxine-6-carboxylate

登记号

• PubChem SID: 164240943
• PubChem CID: 16396162

理论计算性质

• Acid pKa: 4.1602864
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.7676379
• LogD (pH = 7.4): -0.93610287
• Log P: 2.1239781
• 摩尔折射率: 102.3985 cm^3
• 极化性: 34.41682 Å^3
• 极化表面积: 94.12 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

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