2-{4-methyl-2-oxo-7-[(pentamethylphenyl)methoxy]-2H-chromen-3-yl}acetic acid

• ChemBase编号: 195545
• 分子式: C24H26O5
• 平均质量: 394.46024
• 单一同位素质量: 394.17802393
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(c(c(c(c1C)C)C)C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C24H26O5/c1-12-13(2)15(4)21(16(5)14(12)3)11-28-18-7-8-19-17(6)20(10-23(25)26)24(27)29-22(19)9-18/h7-9H,10-11H2,1-6H3,(H,25,26)
• InChIKey: INOSPZAMIUOTJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-methyl-2-oxo-7-[(pentamethylphenyl)methoxy]-2H-chromen-3-yl}acetic acid
• IUPAC传统名: {4-methyl-2-oxo-7-[(pentamethylphenyl)methoxy]chromen-3-yl}acetic acid

登记号

• PubChem SID: 164251455
• PubChem CID: 1749175

理论计算性质

• Acid pKa: 3.4592564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7057316
• LogD (pH = 7.4): 2.3493824
• Log P: 5.7365403
• 摩尔折射率: 112.7359 cm^3
• 极化性: 42.661198 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds