4-methyl-2-oxo-2H-chromen-7-yl 2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetate

• ChemBase编号: 183762
• 分子式: C22H16O7
• 平均质量: 392.35824
• 单一同位素质量: 392.08960285
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)COc1cc2oc(=O)cc(c2cc1)C)C
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)cc2C)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C22H16O7/c1-12-7-20(23)28-18-9-14(3-5-16(12)18)26-11-22(25)27-15-4-6-17-13(2)8-21(24)29-19(17)10-15/h3-10H,11H2,1-2H3
• InChIKey: XTUVPTJAHJPWNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-oxo-2H-chromen-7-yl 2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetate
• IUPAC传统名: 4-methyl-2-oxochromen-7-yl 2-[(4-methyl-2-oxochromen-7-yl)oxy]acetate

登记号

• PubChem SID: 164239672
• PubChem CID: 1042565

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3164272
• LogD (pH = 7.4): 3.3164272
• Log P: 3.3164272
• 摩尔折射率: 102.6977 cm^3
• 极化性: 39.48719 Å^3
• 极化表面积: 88.13 Å^2
• 可自由旋转的化学键: 5
• 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