ethyl 3-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanoate

• ChemBase编号: 195410
• 分子式: C20H24O5
• 平均质量: 344.40156
• 单一同位素质量: 344.16237387
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=C)C
• InChI: InChI=1S/C20H24O5/c1-6-23-18(21)10-8-16-13(4)15-7-9-17(24-11-12(2)3)14(5)19(15)25-20(16)22/h7,9H,2,6,8,10-11H2,1,3-5H3
• InChIKey: BPRLBCVARDMOFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanoate
• IUPAC传统名: ethyl 3-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanoate

登记号

• PubChem SID: 164251320
• PubChem CID: 907151

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8802636
• LogD (pH = 7.4): 3.8802636
• Log P: 3.8802636
• 摩尔折射率: 95.5219 cm^3
• 极化性: 37.082283 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds