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

• ChemBase编号: 195859
• 分子式: C24H23F3O5
• 平均质量: 448.4316296
• 单一同位素质量: 448.1497585
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc(C(F)(F)F)ccc1)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H23F3O5/c1-4-30-21(28)11-9-19-14(2)18-8-10-20(15(3)22(18)32-23(19)29)31-13-16-6-5-7-17(12-16)24(25,26)27/h5-8,10,12H,4,9,11,13H2,1-3H3
• InChIKey: KGIPHIXSOWJISH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251769
• PubChem CID: 1799543

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.507974
• LogD (pH = 7.4): 5.507974
• Log P: 5.507974
• 摩尔折射率: 112.6635 cm^3
• 极化性: 42.456966 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds