ethyl 2-[(7-methyl-2-oxo-4-phenyl-2H-chromen-5-yl)oxy]propanoate

• ChemBase编号: 188052
• 分子式: C21H20O5
• 平均质量: 352.3805
• 单一同位素质量: 352.13107374
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(C(=O)OCC)C)C)c1ccccc1
• Canonical SMILES: CCOC(=O)C(Oc1cc(C)cc2c1c(cc(=O)o2)c1ccccc1)C
• InChI: InChI=1S/C21H20O5/c1-4-24-21(23)14(3)25-17-10-13(2)11-18-20(17)16(12-19(22)26-18)15-8-6-5-7-9-15/h5-12,14H,4H2,1-3H3
• InChIKey: VVJLKIWIZRBZLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(7-methyl-2-oxo-4-phenyl-2H-chromen-5-yl)oxy]propanoate
• IUPAC传统名: ethyl 2-[(7-methyl-2-oxo-4-phenylchromen-5-yl)oxy]propanoate

登记号

• PubChem SID: 164243962
• PubChem CID: 2891973

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.121758
• LogD (pH = 7.4): 4.121758
• Log P: 4.121758
• 摩尔折射率: 106.7019 cm^3
• 极化性: 37.698353 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