ethyl 3-(7-butoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoate

• ChemBase编号: 196624
• 分子式: C20H26O5
• 平均质量: 346.41744
• 单一同位素质量: 346.17802393
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCCCC)C)CCC(=O)OCC
• Canonical SMILES: CCCCOc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)OCC
• InChI: InChI=1S/C20H26O5/c1-5-7-12-24-17-10-8-15-13(3)16(9-11-18(21)23-6-2)20(22)25-19(15)14(17)4/h8,10H,5-7,9,11-12H2,1-4H3
• InChIKey: VIELZMRGCLYTSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(7-butoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoate
• IUPAC传统名: ethyl 3-(7-butoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate

登记号

• PubChem SID: 164252534
• PubChem CID: 1749274

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2295513
• LogD (pH = 7.4): 4.2295513
• Log P: 4.2295513
• 摩尔折射率: 95.9508 cm^3
• 极化性: 37.326042 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 9
• 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