ethyl 3-(4-bromophenyl)-7-(2-methylbenzoyloxy)-4-oxo-4H-chromene-2-carboxylate

• ChemBase编号: 193804
• 分子式: C26H19BrO6
• 平均质量: 507.32946
• 单一同位素质量: 506.03650033
• SMILES: c1(c(c(=O)c2c(o1)cc(OC(=O)c1c(C)cccc1)cc2)c1ccc(cc1)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2cc(ccc2c(=O)c1c1ccc(cc1)Br)OC(=O)c1ccccc1C
• InChI: InChI=1S/C26H19BrO6/c1-3-31-26(30)24-22(16-8-10-17(27)11-9-16)23(28)20-13-12-18(14-21(20)33-24)32-25(29)19-7-5-4-6-15(19)2/h4-14H,3H2,1-2H3
• InChIKey: BWJJGELMYAAACC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(4-bromophenyl)-7-(2-methylbenzoyloxy)-4-oxo-4H-chromene-2-carboxylate
• IUPAC传统名: ethyl 3-(4-bromophenyl)-7-(2-methylbenzoyloxy)-4-oxochromene-2-carboxylate

登记号

• PubChem SID: 164249714
• PubChem CID: 1603773

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.64484
• LogD (pH = 7.4): 6.64484
• Log P: 6.64484
• 摩尔折射率: 127.0301 cm^3
• 极化性: 48.24018 Å^3
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 7
• 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