2-[(6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoic acid

• ChemBase编号: 182610
• 分子式: C15H16O5
• 平均质量: 276.28454
• 单一同位素质量: 276.09977361
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC(C(=O)O)C)CC
• Canonical SMILES: CCc1cc2c(C)cc(=O)oc2cc1OC(C(=O)O)C
• InChI: InChI=1S/C15H16O5/c1-4-10-6-11-8(2)5-14(16)20-13(11)7-12(10)19-9(3)15(17)18/h5-7,9H,4H2,1-3H3,(H,17,18)
• InChIKey: MJEODQURSXZQIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoic acid
• IUPAC传统名: 2-[(6-ethyl-4-methyl-2-oxochromen-7-yl)oxy]propanoic acid

登记号

• PubChem SID: 164238520
• PubChem CID: 3841466

理论计算性质

• Acid pKa: 3.4660356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9055179
• LogD (pH = 7.4): -0.45543283
• Log P: 2.9298205
• 摩尔折射率: 72.5145 cm^3
• 极化性: 27.896896 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