2-methylpropyl 2-{[3-(2-bromophenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase编号: 189516
• 分子式: C21H19BrO6
• 平均质量: 447.27596
• 单一同位素质量: 446.03650033
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OCC(C)C)cc2)Oc1c(Br)cccc1
• Canonical SMILES: CC(COC(=O)COc1ccc2c(c1)occ(c2=O)Oc1ccccc1Br)C
• InChI: InChI=1S/C21H19BrO6/c1-13(2)10-27-20(23)12-25-14-7-8-15-18(9-14)26-11-19(21(15)24)28-17-6-4-3-5-16(17)22/h3-9,11,13H,10,12H2,1-2H3
• InChIKey: MOZJRSVHOHNSIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylpropyl 2-{[3-(2-bromophenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate
• IUPAC传统名: 2-methylpropyl 2-{[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxy}acetate

登记号

• PubChem SID: 164245426
• PubChem CID: 1182872

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.7057705
• LogD (pH = 7.4): 4.7057705
• Log P: 4.7057705
• 摩尔折射率: 106.1993 cm^3
• 极化性: 41.21296 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds