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

• ChemBase编号: 196956
• 分子式: C23H22F2O5
• 平均质量: 416.4145864
• 单一同位素质量: 416.14353024
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c(cc(cc1)F)F)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccc(cc1F)F
• InChI: InChI=1S/C23H22F2O5/c1-4-28-21(26)10-8-18-13(2)17-7-9-20(14(3)22(17)30-23(18)27)29-12-15-5-6-16(24)11-19(15)25/h5-7,9,11H,4,8,10,12H2,1-3H3
• InChIKey: KMXVWTOXINASCW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252866
• PubChem CID: 1749993

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9155293
• LogD (pH = 7.4): 4.9155293
• Log P: 4.9155293
• 摩尔折射率: 107.1226 cm^3
• 极化性: 40.78693 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds