3-ethyl-4,8-dimethyl-7-[(1-oxo-1-phenylpropan-2-yl)oxy]-2H-chromen-2-one

• ChemBase编号: 195031
• 分子式: C22H22O4
• 平均质量: 350.40768
• 单一同位素质量: 350.15180918
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)c1ccccc1)C)C)CC
• Canonical SMILES: CCc1c(=O)oc2c(c1C)ccc(c2C)OC(C(=O)c1ccccc1)C
• InChI: InChI=1S/C22H22O4/c1-5-17-13(2)18-11-12-19(14(3)21(18)26-22(17)24)25-15(4)20(23)16-9-7-6-8-10-16/h6-12,15H,5H2,1-4H3
• InChIKey: GJVAIPDJGFDQGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4,8-dimethyl-7-[(1-oxo-1-phenylpropan-2-yl)oxy]-2H-chromen-2-one
• IUPAC传统名: 3-ethyl-4,8-dimethyl-7-[(1-oxo-1-phenylpropan-2-yl)oxy]chromen-2-one

登记号

• PubChem SID: 164250941
• PubChem CID: 2939741

理论计算性质

• Acid pKa: 16.941563
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.07961
• LogD (pH = 7.4): 5.07961
• Log P: 5.07961
• 摩尔折射率: 100.6887 cm^3
• 极化性: 38.832127 Å^3
• 极化表面积: 52.6 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

• 分类: Derivatives & analogs of Natural Compounds