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

• ChemBase编号: 194267
• 分子式: C21H20O4
• 平均质量: 336.3811
• 单一同位素质量: 336.13615912
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)c1ccccc1)C)cc2)C)CC
• Canonical SMILES: CCc1c(=O)oc2c(c1C)ccc(c2)OC(C(=O)c1ccccc1)C
• InChI: InChI=1S/C21H20O4/c1-4-17-13(2)18-11-10-16(12-19(18)25-21(17)23)24-14(3)20(22)15-8-6-5-7-9-15/h5-12,14H,4H2,1-3H3
• InChIKey: NLOYUWUAIVLYRX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250177
• PubChem CID: 3841903

理论计算性质

• Acid pKa: 16.937746
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.566189
• LogD (pH = 7.4): 4.566189
• Log P: 4.566189
• 摩尔折射率: 95.6475 cm^3
• 极化性: 37.065052 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds