3-(3,4-dimethoxyphenyl)-5,7-dihydroxy-2-(trifluoromethyl)-4H-chromen-4-one

• ChemBase编号: 191404
• 分子式: C18H13F3O6
• 平均质量: 382.2874296
• 单一同位素质量: 382.0664228
• SMILES: c1(c(c(=O)c2c(o1)cc(cc2O)O)c1cc(c(cc1)OC)OC)C(F)(F)F
• Canonical SMILES: COc1cc(ccc1OC)c1c(=O)c2c(O)cc(cc2oc1C(F)(F)F)O
• InChI: InChI=1S/C18H13F3O6/c1-25-11-4-3-8(5-12(11)26-2)14-16(24)15-10(23)6-9(22)7-13(15)27-17(14)18(19,20)21/h3-7,22-23H,1-2H3
• InChIKey: XDOQFWYQBDDOAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-5,7-dihydroxy-2-(trifluoromethyl)-4H-chromen-4-one
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-5,7-dihydroxy-2-(trifluoromethyl)chromen-4-one

登记号

• PubChem SID: 164247314
• PubChem CID: 5505265

理论计算性质

• Acid pKa: 6.5620728
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.8296206
• LogD (pH = 7.4): 2.984397
• Log P: 3.865456
• 摩尔折射率: 89.149 cm^3
• 极化性: 32.81418 Å^3
• 极化表面积: 85.22 Å^2
• 可自由旋转的化学键: 4
• 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