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

• ChemBase编号: 181848
• 分子式: C27H33NO9
• 平均质量: 515.55222
• 单一同位素质量: 515.21553164
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CCC)OCC(=O)[O-])c1cc2c(OCCO2)cc1.[NH2+](CCO)CCO
• Canonical SMILES: CCCc1cc2c(cc1OCC(=O)[O-])oc(c(c2=O)c1ccc2c(c1)OCCO2)C.OCC[NH2+]CCO
• InChI: InChI=1S/C23H22O7.C4H11NO2/c1-3-4-14-9-16-19(11-18(14)29-12-21(24)25)30-13(2)22(23(16)26)15-5-6-17-20(10-15)28-8-7-27-17;6-3-1-5-2-4-7/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,24,25);5-7H,1-4H2
• InChIKey: YBJBFOLQWRPZGJ-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-6-propyl-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-oxo-6-propylchromen-7-yl]oxy}acetate

登记号

• PubChem SID: 164237758
• PubChem CID: 16395302

理论计算性质

• Acid pKa: 3.3277032
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.6191108
• LogD (pH = 7.4): 0.35556003
• Log P: 3.7756443
• 摩尔折射率: 120.1448 cm^3
• 极化性: 41.66512 Å^3
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

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