methyl 2-{7-[(3-bromophenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate

• ChemBase编号: 196603
• 分子式: C21H19BrO5
• 平均质量: 431.27656
• 单一同位素质量: 430.04158571
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc(Br)ccc1)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1cccc(c1)Br
• InChI: InChI=1S/C21H19BrO5/c1-12-16-7-8-18(26-11-14-5-4-6-15(22)9-14)13(2)20(16)27-21(24)17(12)10-19(23)25-3/h4-9H,10-11H2,1-3H3
• InChIKey: JFPZWVRSCSBYMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{7-[(3-bromophenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate
• IUPAC传统名: methyl 2-{7-[(3-bromophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl}acetate

登记号

• PubChem SID: 164252513
• PubChem CID: 1749223

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5975018
• LogD (pH = 7.4): 4.5975018
• Log P: 4.5975018
• 摩尔折射率: 104.963 cm^3
• 极化性: 40.48917 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 6
• 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