3-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanoic acid

• ChemBase编号: 195514
• 分子式: C18H20O5
• 平均质量: 316.3484
• 单一同位素质量: 316.13107374
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)CCC(=O)O
• Canonical SMILES: CC(=C)COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)O
• InChI: InChI=1S/C18H20O5/c1-10(2)9-22-15-7-5-13-11(3)14(6-8-16(19)20)18(21)23-17(13)12(15)4/h5,7H,1,6,8-9H2,2-4H3,(H,19,20)
• InChIKey: VJBAUCJMOJZEEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanoic acid
• IUPAC传统名: 3-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanoic acid

登记号

• PubChem SID: 164251424
• PubChem CID: 907169

理论计算性质

• Acid pKa: 3.7979383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6733748
• LogD (pH = 7.4): 0.114233375
• Log P: 3.3775616
• 摩尔折射率: 86.0042 cm^3
• 极化性: 33.15642 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