3-(4,8-dimethyl-2-oxo-7-{[3-(trifluoromethyl)phenyl]methoxy}-2H-chromen-3-yl)propanoic acid

• ChemBase编号: 207254
• 分子式: C22H19F3O5
• 平均质量: 420.3784696
• 单一同位素质量: 420.11845837
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc(C(F)(F)F)ccc1)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H19F3O5/c1-12-16-6-8-18(29-11-14-4-3-5-15(10-14)22(23,24)25)13(2)20(16)30-21(28)17(12)7-9-19(26)27/h3-6,8,10H,7,9,11H2,1-2H3,(H,26,27)
• InChIKey: SCUNPBOMTTZWQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,8-dimethyl-2-oxo-7-{[3-(trifluoromethyl)phenyl]methoxy}-2H-chromen-3-yl)propanoic acid
• IUPAC传统名: 3-(4,8-dimethyl-2-oxo-7-{[3-(trifluoromethyl)phenyl]methoxy}chromen-3-yl)propanoic acid

登记号

• PubChem SID: 164263164
• PubChem CID: 1778519

理论计算性质

• Acid pKa: 3.797796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3009477
• LogD (pH = 7.4): 1.7418786
• Log P: 5.005272
• 摩尔折射率: 103.1458 cm^3
• 极化性: 38.57804 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds