2-{[3-(carboxymethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl]oxy}acetic acid

• ChemBase编号: 197472
• 分子式: C15H14O7
• 平均质量: 306.26746
• 单一同位素质量: 306.07395279
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)O)C)CC(=O)O
• Canonical SMILES: OC(=O)COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)O
• InChI: InChI=1S/C15H14O7/c1-7-9-3-4-11(21-6-13(18)19)8(2)14(9)22-15(20)10(7)5-12(16)17/h3-4H,5-6H2,1-2H3,(H,16,17)(H,18,19)
• InChIKey: XJHNIAYTXFUNMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(carboxymethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl]oxy}acetic acid
• IUPAC传统名: {[3-(carboxymethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy}acetic acid

登记号

• PubChem SID: 164253382
• PubChem CID: 907529

理论计算性质

• Acid pKa: 3.1033483
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6600852
• LogD (pH = 7.4): -5.3339415
• Log P: 1.436365
• 摩尔折射率: 74.0431 cm^3
• 极化性: 28.532192 Å^3
• 极化表面积: 110.13 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