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

• ChemBase编号: 195363
• 分子式: C15H16O5
• 平均质量: 276.28454
• 单一同位素质量: 276.09977361
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC)C)CC(=O)O
• Canonical SMILES: CCOc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)O
• InChI: InChI=1S/C15H16O5/c1-4-19-12-6-5-10-8(2)11(7-13(16)17)15(18)20-14(10)9(12)3/h5-6H,4,7H2,1-3H3,(H,16,17)
• InChIKey: AYQPPMUEYWKCAF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251273
• PubChem CID: 907145

理论计算性质

• Acid pKa: 3.6142426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43357304
• LogD (pH = 7.4): -1.0228266
• Log P: 2.3151896
• 摩尔折射率: 72.7071 cm^3
• 极化性: 27.899326 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 4
• 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