2-[(4-methyl-2-oxo-8-propanoyl-2H-chromen-7-yl)oxy]acetic acid

• ChemBase编号: 188910
• 分子式: C15H14O6
• 平均质量: 290.26806
• 单一同位素质量: 290.07903817
• SMILES: c12c(c(OCC(=O)O)ccc1c(cc(=O)o2)C)C(=O)CC
• Canonical SMILES: CCC(=O)c1c(OCC(=O)O)ccc2c1oc(=O)cc2C
• InChI: InChI=1S/C15H14O6/c1-3-10(16)14-11(20-7-12(17)18)5-4-9-8(2)6-13(19)21-15(9)14/h4-6H,3,7H2,1-2H3,(H,17,18)
• InChIKey: OGUXIZJUHUJCGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-2-oxo-8-propanoyl-2H-chromen-7-yl)oxy]acetic acid
• IUPAC传统名: [(4-methyl-2-oxo-8-propanoylchromen-7-yl)oxy]acetic acid

登记号

• PubChem SID: 164244820
• PubChem CID: 848811

理论计算性质

• Acid pKa: 3.1686306
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6454546
• LogD (pH = 7.4): -1.7895495
• Log P: 1.6612496
• 摩尔折射率: 73.4081 cm^3
• 极化性: 28.078865 Å^3
• 极化表面积: 89.9 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: Rare Derivatives of Natural Compounds