7-[(5,7-dimethyl-2-oxo-2H-chromen-4-yl)methoxy]-3-(2-methoxyphenyl)-2-(trifluoromethyl)-4H-chromen-4-one

• ChemBase编号: 195778
• 分子式: C29H21F3O6
• 平均质量: 522.4686496
• 单一同位素质量: 522.12902305
• SMILES: c1(c(oc2c(c1=O)ccc(c2)OCc1c2c(oc(=O)c1)cc(cc2C)C)C(F)(F)F)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1c(=O)c2ccc(cc2oc1C(F)(F)F)OCc1cc(=O)oc2c1c(C)cc(c2)C
• InChI: InChI=1S/C29H21F3O6/c1-15-10-16(2)25-17(12-24(33)37-23(25)11-15)14-36-18-8-9-20-22(13-18)38-28(29(30,31)32)26(27(20)34)19-6-4-5-7-21(19)35-3/h4-13H,14H2,1-3H3
• InChIKey: GSKMWAFFXIYYSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(5,7-dimethyl-2-oxo-2H-chromen-4-yl)methoxy]-3-(2-methoxyphenyl)-2-(trifluoromethyl)-4H-chromen-4-one
• IUPAC传统名: 7-[(5,7-dimethyl-2-oxochromen-4-yl)methoxy]-3-(2-methoxyphenyl)-2-(trifluoromethyl)chromen-4-one

登记号

• PubChem SID: 164251688
• PubChem CID: 1799363

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.1699896
• LogD (pH = 7.4): 6.1699896
• Log P: 6.1699896
• 摩尔折射率: 134.6136 cm^3
• 极化性: 49.859097 Å^3
• 极化表面积: 71.06 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