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

• ChemBase编号: 196820
• 分子式: C21H20O5
• 平均质量: 352.3805
• 单一同位素质量: 352.13107374
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1ccc(cc1)C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccc(cc1)C
• InChI: InChI=1S/C21H20O5/c1-12-4-6-15(7-5-12)11-25-18-9-8-16-13(2)17(10-19(22)23)21(24)26-20(16)14(18)3/h4-9H,10-11H2,1-3H3,(H,22,23)
• InChIKey: UBOSGWLARRGJKR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252730
• PubChem CID: 1749696

理论计算性质

• Acid pKa: 3.6120393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3125339
• LogD (pH = 7.4): 0.857476
• Log P: 4.196276
• 摩尔折射率: 97.6123 cm^3
• 极化性: 37.375355 Å^3
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 极化表面积: 72.83 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds