bis(2-hydroxyethyl)azanium 8-[(1E)-3-(2-hydroxy-4-methoxyphenyl)-3-oxoprop-1-en-1-yl]-2,4-dihydro-1,3-benzodioxine-6-carboxylate

• ChemBase编号: 182407
• 分子式: C23H27NO9
• 平均质量: 461.46178
• 单一同位素质量: 461.16858145
• SMILES: c1(c(cc(cc1)OC)O)C(=O)/C=C/c1c2c(cc(C(=O)[O-])c1)COCO2.[NH2+](CCO)CCO
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)/C=C/c1cc(cc2c1OCOC2)C(=O)[O-].OCC[NH2+]CCO
• InChI: InChI=1S/C19H16O7.C4H11NO2/c1-24-14-3-4-15(17(21)8-14)16(20)5-2-11-6-12(19(22)23)7-13-9-25-10-26-18(11)13;6-3-1-5-2-4-7/h2-8,21H,9-10H2,1H3,(H,22,23);5-7H,1-4H2/b5-2+
• InChIKey: QMFKCNAMEYDSEL-DPZBITMOSA-N

名称和登记号

名称

• IUPAC标准名: bis(2-hydroxyethyl)azanium 8-[(1E)-3-(2-hydroxy-4-methoxyphenyl)-3-oxoprop-1-en-1-yl]-2,4-dihydro-1,3-benzodioxine-6-carboxylate
• IUPAC传统名: bis(2-hydroxyethyl)azanium 8-[(1E)-3-(2-hydroxy-4-methoxyphenyl)-3-oxoprop-1-en-1-yl]-2,4-dihydro-1,3-benzodioxine-6-carboxylate

登记号

• PubChem SID: 164238317
• PubChem CID: 54690165

理论计算性质

• Acid pKa: 4.22142
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0939019
• LogD (pH = 7.4): 0.2970154
• Log P: 3.393353
• 摩尔折射率: 104.2852 cm^3
• 极化性: 35.074177 Å^3
• 极化表面积: 105.12 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
• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds