ethyl 3-{4-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanoate

• ChemBase编号: 195467
• 分子式: C20H24O5
• 平均质量: 344.40156
• 单一同位素质量: 344.16237387
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC=C(C)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC=C(C)C
• InChI: InChI=1S/C20H24O5/c1-5-23-19(21)9-8-17-14(4)16-7-6-15(24-11-10-13(2)3)12-18(16)25-20(17)22/h6-7,10,12H,5,8-9,11H2,1-4H3
• InChIKey: IGAHODXMYTWMNA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251377
• PubChem CID: 907160

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.753477
• LogD (pH = 7.4): 3.753477
• Log P: 3.753477
• 摩尔折射率: 96.1542 cm^3
• 极化性: 37.15648 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