3-(1-benzofuran-2-yl)-7-hydroxy-2-(trifluoromethyl)-4H-chromen-4-one

• ChemBase编号: 180702
• 分子式: C18H9F3O4
• 平均质量: 346.2568696
• 单一同位素质量: 346.04529343
• SMILES: c1(c(oc2c(c1=O)ccc(c2)O)C(F)(F)F)c1oc2c(c1)cccc2
• Canonical SMILES: Oc1ccc2c(c1)oc(c(c2=O)c1cc2c(o1)cccc2)C(F)(F)F
• InChI: InChI=1S/C18H9F3O4/c19-18(20,21)17-15(14-7-9-3-1-2-4-12(9)24-14)16(23)11-6-5-10(22)8-13(11)25-17/h1-8,22H
• InChIKey: YDSWAGLKOZSNNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-benzofuran-2-yl)-7-hydroxy-2-(trifluoromethyl)-4H-chromen-4-one
• IUPAC传统名: 3-(1-benzofuran-2-yl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one

登记号

• PubChem SID: 164236612
• PubChem CID: 5395460

理论计算性质

• Acid pKa: 6.3973455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.862081
• LogD (pH = 7.4): 2.8994088
• Log P: 3.9134886
• 摩尔折射率: 82.9603 cm^3
• 极化性: 31.336962 Å^3
• 极化表面积: 59.67 Å^2
• 可自由旋转的化学键: 2
• 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