3-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl 4-bromobenzoate

• ChemBase编号: 201249
• 分子式: C25H19BrO6
• 平均质量: 495.31876
• 单一同位素质量: 494.03650033
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1ccc(cc1)Br)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)ccc(c2)OC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C25H19BrO6/c1-14-23(16-6-11-20(29-2)22(12-16)30-3)24(27)19-10-9-18(13-21(19)31-14)32-25(28)15-4-7-17(26)8-5-15/h4-13H,1-3H3
• InChIKey: KIHTWEGZNTXRDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl 4-bromobenzoate
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-2-methyl-4-oxochromen-7-yl 4-bromobenzoate

登记号

• PubChem SID: 164257159
• PubChem CID: 1535617

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.6544867
• LogD (pH = 7.4): 5.6544867
• Log P: 5.6544867
• 摩尔折射率: 123.9114 cm^3
• 极化性: 47.064617 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds