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

• ChemBase编号: 197173
• 分子式: C24H26O5
• 平均质量: 394.46024
• 单一同位素质量: 394.17802393
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c(C)cccc1)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccccc1C
• InChI: InChI=1S/C24H26O5/c1-5-27-22(25)13-11-20-16(3)19-10-12-21(17(4)23(19)29-24(20)26)28-14-18-9-7-6-8-15(18)2/h6-10,12H,5,11,13-14H2,1-4H3
• InChIKey: VYMKJMZDPCBLCH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253083
• PubChem CID: 1750556

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.143547
• LogD (pH = 7.4): 5.143547
• Log P: 5.143547
• 摩尔折射率: 111.731 cm^3
• 极化性: 43.14832 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