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

• ChemBase编号: 193260
• 分子式: C25H26O6
• 平均质量: 422.47034
• 单一同位素质量: 422.17293855
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)c1ccccc1)C)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OC(C(=O)c1ccccc1)C
• InChI: InChI=1S/C25H26O6/c1-5-29-22(26)14-12-20-15(2)19-11-13-21(16(3)24(19)31-25(20)28)30-17(4)23(27)18-9-7-6-8-10-18/h6-11,13,17H,5,12,14H2,1-4H3
• InChIKey: GNIZQQLYHIOWKE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249170
• PubChem CID: 3809367

理论计算性质

• Acid pKa: 16.941557
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.706639
• LogD (pH = 7.4): 4.706639
• Log P: 4.706639
• 摩尔折射率: 116.4728 cm^3
• 极化性: 45.12891 Å^3
• 极化表面积: 78.9 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