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

• ChemBase编号: 197767
• 分子式: C25H28O5
• 平均质量: 408.48682
• 单一同位素质量: 408.193674
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(c(c(c(c1C)C)C)C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C25H28O5/c1-13-14(2)16(4)22(17(5)15(13)3)12-29-19-7-8-20-18(6)21(9-10-24(26)27)25(28)30-23(20)11-19/h7-8,11H,9-10,12H2,1-6H3,(H,26,27)
• InChIKey: JFJPTKMCCOZELF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253677
• PubChem CID: 3340544

理论计算性质

• Acid pKa: 3.6510437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3350163
• LogD (pH = 7.4): 2.8565705
• Log P: 6.181109
• 摩尔折射率: 117.3369 cm^3
• 极化性: 44.501514 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 6
• 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