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

• ChemBase编号: 197149
• 分子式: C26H24O5
• 平均质量: 416.46576
• 单一同位素质量: 416.16237387
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c2c(ccc1)cccc2)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1cccc2c1cccc2
• InChI: InChI=1S/C26H24O5/c1-3-29-25(27)14-13-22-17(2)21-12-11-20(15-24(21)31-26(22)28)30-16-19-9-6-8-18-7-4-5-10-23(18)19/h4-12,15H,3,13-14,16H2,1-2H3
• InChIKey: HXVIUFGPIMSLQN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253059
• PubChem CID: 1750509

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.1061807
• LogD (pH = 7.4): 5.1061807
• Log P: 5.1061807
• 摩尔折射率: 118.0988 cm^3
• 极化性: 47.13143 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