3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-7-hydroxy-2-(trifluoromethyl)-4H-chromen-4-one

• ChemBase编号: 192718
• 分子式: C19H13F3O5
• 平均质量: 378.2987296
• 单一同位素质量: 378.07150818
• SMILES: c1(c(c(=O)c2c(o1)cc(c(c2)CC)O)c1cc2c(OCO2)cc1)C(F)(F)F
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)c1ccc2c(c1)OCO2)C(F)(F)F
• InChI: InChI=1S/C19H13F3O5/c1-2-9-5-11-14(7-12(9)23)27-18(19(20,21)22)16(17(11)24)10-3-4-13-15(6-10)26-8-25-13/h3-7,23H,2,8H2,1H3
• InChIKey: NYDTVVIWIABYTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-7-hydroxy-2-(trifluoromethyl)-4H-chromen-4-one
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one

登记号

• PubChem SID: 164248628
• PubChem CID: 5538614

理论计算性质

• Acid pKa: 6.692288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.388741
• LogD (pH = 7.4): 3.6447668
• Log P: 4.4155874
• 摩尔折射率: 89.6508 cm^3
• 极化性: 33.163803 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