7-(3,3-dimethyl-2-oxobutoxy)-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one

• ChemBase编号: 210800
• 分子式: C24H20O6
• 平均质量: 404.412
• 单一同位素质量: 404.12598836
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)cc(OCC(=O)C(C)(C)C)cc2
• Canonical SMILES: O=c1oc2cc(OCC(=O)C(C)(C)C)ccc2c(c1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C24H20O6/c1-24(2,3)21(25)13-28-15-8-9-16-17(12-22(26)29-20(16)11-15)18-10-14-6-4-5-7-19(14)30-23(18)27/h4-12H,13H2,1-3H3
• InChIKey: FIQNTWVCEOYJMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,3-dimethyl-2-oxobutoxy)-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one
• IUPAC传统名: 7-(3,3-dimethyl-2-oxobutoxy)-4-(2-oxochromen-3-yl)chromen-2-one

登记号

• PubChem SID: 164266710
• PubChem CID: 1794175

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.358275
• LogD (pH = 7.4): 4.358275
• Log P: 4.358275
• 摩尔折射率: 110.5334 cm^3
• 极化性: 42.465385 Å^3
• 极化表面积: 78.9 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