3-(4-bromophenyl)-2-methyl-4-oxo-4H-chromen-7-yl 2-methylbenzoate

• ChemBase编号: 193606
• 分子式: C24H17BrO4
• 平均质量: 449.29338
• 单一同位素质量: 448.03102102
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1c(C)cccc1)cc2)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1c(C)oc2c(c1=O)ccc(c2)OC(=O)c1ccccc1C
• InChI: InChI=1S/C24H17BrO4/c1-14-5-3-4-6-19(14)24(27)29-18-11-12-20-21(13-18)28-15(2)22(23(20)26)16-7-9-17(25)10-8-16/h3-13H,1-2H3
• InChIKey: CNIUNSVDELGIOF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249516
• PubChem CID: 1593181

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.4832506
• LogD (pH = 7.4): 6.4832506
• Log P: 6.4832506
• 摩尔折射率: 116.0262 cm^3
• 极化性: 43.730255 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 4
• 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