2-[(2-hydroxyethyl)amino]ethan-1-ol; 2-{[3-(1-benzofuran-2-yl)-4-oxo-6-propyl-4H-chromen-7-yl]oxy}acetic acid

• ChemBase编号: 181938
• 分子式: C26H29NO8
• 平均质量: 483.51036
• 单一同位素质量: 483.18931689
• SMILES: c1(c2oc3c(c2)cccc3)c(=O)c2c(oc1)cc(c(c2)CCC)OCC(=O)O.N(CCO)CCO
• Canonical SMILES: CCCc1cc2c(cc1OCC(=O)O)occ(c2=O)c1cc2c(o1)cccc2.OCCNCCO
• InChI: InChI=1S/C22H18O6.C4H11NO2/c1-2-5-13-8-15-19(10-18(13)27-12-21(23)24)26-11-16(22(15)25)20-9-14-6-3-4-7-17(14)28-20;6-3-1-5-2-4-7/h3-4,6-11H,2,5,12H2,1H3,(H,23,24);5-7H,1-4H2
• InChIKey: OJNYHNCHQOPTBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-hydroxyethyl)amino]ethan-1-ol; 2-{[3-(1-benzofuran-2-yl)-4-oxo-6-propyl-4H-chromen-7-yl]oxy}acetic acid
• IUPAC传统名: diethanolamine; {[3-(1-benzofuran-2-yl)-4-oxo-6-propylchromen-7-yl]oxy}acetic acid

登记号

• PubChem SID: 164237848
• PubChem CID: 16395323

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 3.1179814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7856219
• LogD (pH = 7.4): 0.680771
• Log P: 4.1395636
• 摩尔折射率: 101.2498 cm^3
• 极化性: 39.969017 Å^3
• 极化表面积: 85.97 Å^2
• 可自由旋转的化学键: 10

分子性质

产品相关信息

• 成盐信息: 2,2'-azanediyldiethanol
• 分类: Rare Derivatives of Natural Compounds