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

• ChemBase编号: 192059
• 分子式: C25H25NO7
• 平均质量: 451.4685
• 单一同位素质量: 451.16310215
• SMILES: c12nc3c(c(c1ccc(c2OC)OCC(OC(=O)c1ccccc1)C(O)(C)C)OC)cco3
• Canonical SMILES: COc1c(OCC(C(O)(C)C)OC(=O)c2ccccc2)ccc2c1nc1occc1c2OC
• InChI: InChI=1S/C25H25NO7/c1-25(2,28)19(33-24(27)15-8-6-5-7-9-15)14-32-18-11-10-16-20(22(18)30-4)26-23-17(12-13-31-23)21(16)29-3/h5-13,19,28H,14H2,1-4H3
• InChIKey: YTGMVHUQLMKODT-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 benzoate
• IUPAC传统名: 1-({4,8-dimethoxyfuro[2,3-b]quinolin-7-yl}oxy)-3-hydroxy-3-methylbutan-2-yl benzoate

登记号

• PubChem SID: 164247969
• PubChem CID: 3792778

理论计算性质

• Acid pKa: 14.226848
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.0564113
• LogD (pH = 7.4): 4.0564857
• Log P: 4.0564866
• 摩尔折射率: 119.2964 cm^3
• 极化性: 48.377247 Å^3
• 极化表面积: 100.25 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

• 分类: Rare Derivatives of Natural Compounds