ethyl 2-[(6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoate

• ChemBase编号: 181727
• 分子式: C17H20O5
• 平均质量: 304.3377
• 单一同位素质量: 304.13107374
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC(C(=O)OCC)C)CC
• Canonical SMILES: CCOC(=O)C(Oc1cc2oc(=O)cc(c2cc1CC)C)C
• InChI: InChI=1S/C17H20O5/c1-5-12-8-13-10(3)7-16(18)22-15(13)9-14(12)21-11(4)17(19)20-6-2/h7-9,11H,5-6H2,1-4H3
• InChIKey: PZYJJNJAECYRQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoate
• IUPAC传统名: ethyl 2-[(6-ethyl-4-methyl-2-oxochromen-7-yl)oxy]propanoate

登记号

• PubChem SID: 164237637
• PubChem CID: 2841307

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4325225
• LogD (pH = 7.4): 3.4325225
• Log P: 3.4325225
• 摩尔折射率: 82.0322 cm^3
• 极化性: 31.811516 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