3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-hydroxy-2-(trifluoromethyl)-4H-chromen-4-one

• ChemBase编号: 181476
• 分子式: C20H15F3O5
• 平均质量: 392.3253096
• 单一同位素质量: 392.08715824
• SMILES: c1(c(c(=O)c2c(o1)cc(c(c2)CC)O)c1cc2c(OCCO2)cc1)C(F)(F)F
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)c1ccc2c(c1)OCCO2)C(F)(F)F
• InChI: InChI=1S/C20H15F3O5/c1-2-10-7-12-15(9-13(10)24)28-19(20(21,22)23)17(18(12)25)11-3-4-14-16(8-11)27-6-5-26-14/h3-4,7-9,24H,2,5-6H2,1H3
• InChIKey: MPHUZEMMOJKBQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-hydroxy-2-(trifluoromethyl)-4H-chromen-4-one
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one

登记号

• PubChem SID: 164237386
• PubChem CID: 5449377

理论计算性质

• Acid pKa: 6.692306
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.278641
• LogD (pH = 7.4): 3.5346804
• Log P: 4.3054867
• 摩尔折射率: 94.8413 cm^3
• 极化性: 34.97868 Å^3
• 极化表面积: 64.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds