7-hydroxy-3-(4-propylphenoxy)-2-(trifluoromethyl)-4H-chromen-4-one

• ChemBase编号: 230157
• 分子式: C19H15F3O4
• 平均质量: 364.3152096
• 单一同位素质量: 364.09224362
• SMILES: c1(c(c(=O)c2c(o1)cc(cc2)O)Oc1ccc(cc1)CCC)C(F)(F)F
• Canonical SMILES: CCCc1ccc(cc1)Oc1c(=O)c2ccc(cc2oc1C(F)(F)F)O
• InChI: InChI=1S/C19H15F3O4/c1-2-3-11-4-7-13(8-5-11)25-17-16(24)14-9-6-12(23)10-15(14)26-18(17)19(20,21)22/h4-10,23H,2-3H2,1H3
• InChIKey: ONLLAEZBWONQTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-3-(4-propylphenoxy)-2-(trifluoromethyl)-4H-chromen-4-one
• IUPAC传统名: 7-hydroxy-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-4-one
• 别名: 7-Hydroxy-3-(4-propyl-phenoxy)-2-trifluoromethyl-chromen-4-one

登记号

• MDL号: MFCD01972310
• PubChem SID: 164286067
• PubChem CID: 5322254

理论计算性质

• Acid pKa: 6.285777
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.0605073
• LogD (pH = 7.4): 4.0181985
• Log P: 5.125863
• 摩尔折射率: 90.2601 cm^3
• 极化性: 33.05536 Å^3
• 极化表面积: 55.76 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

• 纯度: 95%