propan-2-yl 2-{[3-(3,4-dimethoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetate

• ChemBase编号: 223255
• 分子式: C22H22O7
• 平均质量: 398.40588
• 单一同位素质量: 398.13655304
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OCC(=O)OC(C)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1cc2ccc(cc2oc1=O)OCC(=O)OC(C)C
• InChI: InChI=1S/C22H22O7/c1-13(2)28-21(23)12-27-16-7-5-15-9-17(22(24)29-19(15)11-16)14-6-8-18(25-3)20(10-14)26-4/h5-11,13H,12H2,1-4H3
• InChIKey: QEWXLJGOVUFSSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 2-{[3-(3,4-dimethoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetate
• IUPAC传统名: isopropyl 2-{[3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl]oxy}acetate

登记号

• PubChem SID: 164279165
• PubChem CID: 1425016

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.375694
• LogD (pH = 7.4): 3.375694
• Log P: 3.375694
• 摩尔折射率: 105.4114 cm^3
• 极化性: 41.070488 Å^3
• 极化表面积: 80.29 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: Derivatives & analogs of Natural Compounds