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

• ChemBase编号: 197301
• 分子式: C23H23BrO5
• 平均质量: 459.32972
• 单一同位素质量: 458.07288584
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc(Br)ccc1)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1cccc(c1)Br
• InChI: InChI=1S/C23H23BrO5/c1-4-27-21(25)11-9-19-14(2)18-8-10-20(15(3)22(18)29-23(19)26)28-13-16-6-5-7-17(24)12-16/h5-8,10,12H,4,9,11,13H2,1-3H3
• InChIKey: XMABKBLUBABIRK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253211
• PubChem CID: 1750838

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.398878
• LogD (pH = 7.4): 5.398878
• Log P: 5.398878
• 摩尔折射率: 114.3126 cm^3
• 极化性: 44.1438 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 8
• 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