ethyl 3-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxo-2H-chromen-3-yl]propanoate

• ChemBase编号: 196602
• 分子式: C27H26O5
• 平均质量: 430.49234
• 单一同位素质量: 430.17802393
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c2c(ccc1)cccc2)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1cccc2c1cccc2
• InChI: InChI=1S/C27H26O5/c1-4-30-25(28)15-13-22-17(2)21-12-14-24(18(3)26(21)32-27(22)29)31-16-20-10-7-9-19-8-5-6-11-23(19)20/h5-12,14H,4,13,15-16H2,1-3H3
• InChIKey: DAYSIRCVUXTYOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxo-2H-chromen-3-yl]propanoate
• IUPAC传统名: ethyl 3-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxochromen-3-yl]propanoate

登记号

• PubChem SID: 164252512
• PubChem CID: 1749221

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.619602
• LogD (pH = 7.4): 5.619602
• Log P: 5.619602
• 摩尔折射率: 123.14 cm^3
• 极化性: 48.89955 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds