7-[(7-methoxy-2-oxo-2H-chromen-4-yl)methoxy]-3-(2-methoxyphenyl)-2-(trifluoromethyl)-4H-chromen-4-one

• ChemBase编号: 195809
• 分子式: C28H19F3O7
• 平均质量: 524.4414696
• 单一同位素质量: 524.10828761
• SMILES: c1(c(oc2c(c1=O)ccc(c2)OCc1c2c(oc(=O)c1)cc(cc2)OC)C(F)(F)F)c1c(OC)cccc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2COc1ccc2c(c1)oc(c(c2=O)c1ccccc1OC)C(F)(F)F
• InChI: InChI=1S/C28H19F3O7/c1-34-16-7-9-18-15(11-24(32)37-22(18)12-16)14-36-17-8-10-20-23(13-17)38-27(28(29,30)31)25(26(20)33)19-5-3-4-6-21(19)35-2/h3-13H,14H2,1-2H3
• InChIKey: XNKGNLLHJAOBHU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251719
• PubChem CID: 1799435

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.9854755
• LogD (pH = 7.4): 4.9854755
• Log P: 4.9854755
• 摩尔折射率: 130.9944 cm^3
• 极化性: 48.907146 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6
• 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