1-({4,8-dimethoxyfuro[2,3-b]quinolin-7-yl}oxy)-3-hydroxy-3-methylbutan-2-yl acetate

• ChemBase编号: 210903
• 分子式: C20H23NO7
• 平均质量: 389.39912
• 单一同位素质量: 389.14745208
• SMILES: c12nc3c(c(c1ccc(c2OC)OCC(OC(=O)C)C(O)(C)C)OC)cco3
• Canonical SMILES: COc1c(OCC(C(O)(C)C)OC(=O)C)ccc2c1nc1occc1c2OC
• InChI: InChI=1S/C20H23NO7/c1-11(22)28-15(20(2,3)23)10-27-14-7-6-12-16(18(14)25-5)21-19-13(8-9-26-19)17(12)24-4/h6-9,15,23H,10H2,1-5H3
• InChIKey: OIBYSERMZSUBGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4,8-dimethoxyfuro[2,3-b]quinolin-7-yl}oxy)-3-hydroxy-3-methylbutan-2-yl acetate
• IUPAC传统名: 1-({4,8-dimethoxyfuro[2,3-b]quinolin-7-yl}oxy)-3-hydroxy-3-methylbutan-2-yl acetate

登记号

• PubChem SID: 164266813
• PubChem CID: 4837167

理论计算性质

• Acid pKa: 14.227497
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0022368
• LogD (pH = 7.4): 2.0023112
• Log P: 2.0023122
• 摩尔折射率: 98.6259 cm^3
• 极化性: 40.670578 Å^3
• 极化表面积: 100.25 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

• 分类: Rare Genuine Natural Compounds