3-(4,8-dimethyl-2-oxo-7-propoxy-2H-chromen-3-yl)propanoic acid

• ChemBase编号: 197164
• 分子式: C17H20O5
• 平均质量: 304.3377
• 单一同位素质量: 304.13107374
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCCC)C)CCC(=O)O
• Canonical SMILES: CCCOc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)O
• InChI: InChI=1S/C17H20O5/c1-4-9-21-14-7-5-12-10(2)13(6-8-15(18)19)17(20)22-16(12)11(14)3/h5,7H,4,6,8-9H2,1-3H3,(H,18,19)
• InChIKey: QOFBBHGOBZQIMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,8-dimethyl-2-oxo-7-propoxy-2H-chromen-3-yl)propanoic acid
• IUPAC传统名: 3-(4,8-dimethyl-2-oxo-7-propoxychromen-3-yl)propanoic acid

登记号

• PubChem SID: 164253074
• PubChem CID: 1750539

理论计算性质

• Acid pKa: 3.7999077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5799959
• LogD (pH = 7.4): 0.019855715
• Log P: 3.2822807
• 摩尔折射率: 81.8321 cm^3
• 极化性: 31.566395 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 6
• 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