methyl 2-{7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate

• ChemBase编号: 193893
• 分子式: C23H22O7
• 平均质量: 410.41658
• 单一同位素质量: 410.13655304
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)c1ccc(cc1)OC)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C23H22O7/c1-13-17-9-10-20(29-12-19(24)15-5-7-16(27-3)8-6-15)14(2)22(17)30-23(26)18(13)11-21(25)28-4/h5-10H,11-12H2,1-4H3
• InChIKey: XMEKHYLKYDIZSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate
• IUPAC传统名: methyl 2-{7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4,8-dimethyl-2-oxochromen-3-yl}acetate

登记号

• PubChem SID: 164249803
• PubChem CID: 1289683

理论计算性质

• Acid pKa: 16.871235
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1788268
• LogD (pH = 7.4): 3.1788268
• Log P: 3.1788268
• 摩尔折射率: 109.0925 cm^3
• 极化性: 42.149395 Å^3
• 极化表面积: 88.13 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