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

• ChemBase编号: 197966
• 分子式: C21H26O5
• 平均质量: 358.42814
• 单一同位素质量: 358.17802393
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC=C(C)C)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCC=C(C)C
• InChI: InChI=1S/C21H26O5/c1-6-24-19(22)10-8-17-14(4)16-7-9-18(25-12-11-13(2)3)15(5)20(16)26-21(17)23/h7,9,11H,6,8,10,12H2,1-5H3
• InChIKey: MIFMPNJMYMJBKZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253876
• PubChem CID: 1298171

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2668986
• LogD (pH = 7.4): 4.2668986
• Log P: 4.2668986
• 摩尔折射率: 101.1954 cm^3
• 极化性: 38.92169 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