ethyl 4-[(7-methoxy-2-methyl-4-oxo-4H-chromen-3-yl)oxy]benzoate

• ChemBase编号: 198614
• 分子式: C20H18O6
• 平均质量: 354.35332
• 单一同位素质量: 354.1103383
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)OC)Oc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OC
• InChI: InChI=1S/C20H18O6/c1-4-24-20(22)13-5-7-14(8-6-13)26-19-12(2)25-17-11-15(23-3)9-10-16(17)18(19)21/h5-11H,4H2,1-3H3
• InChIKey: BXCWZNQTYWMCML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(7-methoxy-2-methyl-4-oxo-4H-chromen-3-yl)oxy]benzoate
• IUPAC传统名: ethyl 4-[(7-methoxy-2-methyl-4-oxochromen-3-yl)oxy]benzoate

登记号

• PubChem SID: 164254524
• PubChem CID: 1752953

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.631195
• LogD (pH = 7.4): 3.631195
• Log P: 3.631195
• 摩尔折射率: 96.5716 cm^3
• 极化性: 36.51506 Å^3
• 极化表面积: 71.06 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