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

• ChemBase编号: 197363
• 分子式: C16H18O5
• 平均质量: 290.31112
• 单一同位素质量: 290.11542368
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC)C)CCC(=O)O
• Canonical SMILES: CCOc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)O
• InChI: InChI=1S/C16H18O5/c1-4-20-13-7-5-11-9(2)12(6-8-14(17)18)16(19)21-15(11)10(13)3/h5,7H,4,6,8H2,1-3H3,(H,17,18)
• InChIKey: RVYSPAKAASKYTF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253273
• PubChem CID: 907501

理论计算性质

• Acid pKa: 3.8000166
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0575789
• LogD (pH = 7.4): -0.5026166
• Log P: 2.7597582
• 摩尔折射率: 77.3081 cm^3
• 极化性: 29.732214 Å^3
• 极化表面积: 72.83 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