8-methyl-4-(2-oxo-2H-chromen-3-yl)-7-{[3-(trifluoromethyl)phenyl]methoxy}-2H-chromen-2-one

• ChemBase编号: 203988
• 分子式: C27H17F3O5
• 平均质量: 478.4160896
• 单一同位素质量: 478.1028083
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)c(c(OCc1cc(C(F)(F)F)ccc1)cc2)C
• Canonical SMILES: O=c1oc2c(C)c(OCc3cccc(c3)C(F)(F)F)ccc2c(c1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C27H17F3O5/c1-15-22(33-14-16-5-4-7-18(11-16)27(28,29)30)10-9-19-20(13-24(31)35-25(15)19)21-12-17-6-2-3-8-23(17)34-26(21)32/h2-13H,14H2,1H3
• InChIKey: NDHUAUDPNVWDLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-4-(2-oxo-2H-chromen-3-yl)-7-{[3-(trifluoromethyl)phenyl]methoxy}-2H-chromen-2-one
• IUPAC传统名: 8-methyl-4-(2-oxochromen-3-yl)-7-{[3-(trifluoromethyl)phenyl]methoxy}chromen-2-one

登记号

• PubChem SID: 164259898
• PubChem CID: 1767440

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.866873
• LogD (pH = 7.4): 5.866873
• Log P: 5.866873
• 摩尔折射率: 122.8228 cm^3
• 极化性: 45.557487 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 5
• 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