3-{4-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanoic acid

• ChemBase编号: 197711
• 分子式: C18H20O5
• 平均质量: 316.3484
• 单一同位素质量: 316.13107374
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC=C(C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC=C(C)C
• InChI: InChI=1S/C18H20O5/c1-11(2)8-9-22-13-4-5-14-12(3)15(6-7-17(19)20)18(21)23-16(14)10-13/h4-5,8,10H,6-7,9H2,1-3H3,(H,19,20)
• InChIKey: WIEHVPPSXKBDJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanoic acid
• IUPAC传统名: 3-{4-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanoic acid

登记号

• PubChem SID: 164253621
• PubChem CID: 907571

理论计算性质

• Acid pKa: 3.6513147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4049441
• LogD (pH = 7.4): -0.07366144
• Log P: 3.250775
• 摩尔折射率: 86.6365 cm^3
• 极化性: 33.22985 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds