propan-2-yl 2-{[3-(2,5-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl]oxy}acetate

• ChemBase编号: 211789
• 分子式: C23H24O7
• 平均质量: 412.43246
• 单一同位素质量: 412.15220311
• SMILES: c1(c(c2c(oc1=O)ccc(c2)OCC(=O)OC(C)C)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1c(=O)oc2c(c1C)cc(cc2)OCC(=O)OC(C)C)OC
• InChI: InChI=1S/C23H24O7/c1-13(2)29-21(24)12-28-16-7-9-20-17(11-16)14(3)22(23(25)30-20)18-10-15(26-4)6-8-19(18)27-5/h6-11,13H,12H2,1-5H3
• InChIKey: PUJNCTQMCOMXLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 2-{[3-(2,5-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl]oxy}acetate
• IUPAC传统名: isopropyl 2-{[3-(2,5-dimethoxyphenyl)-4-methyl-2-oxochromen-6-yl]oxy}acetate

登记号

• PubChem SID: 164267699
• PubChem CID: 4839131

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6750886
• LogD (pH = 7.4): 3.6750886
• Log P: 3.6750886
• 摩尔折射率: 109.6934 cm^3
• 极化性: 42.90504 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds