3-(7-butoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoic acid

• ChemBase编号: 195671
• 分子式: C18H22O5
• 平均质量: 318.36428
• 单一同位素质量: 318.1467238
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCCCC)C)CCC(=O)O
• Canonical SMILES: CCCCOc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)O
• InChI: InChI=1S/C18H22O5/c1-4-5-10-22-15-8-6-13-11(2)14(7-9-16(19)20)18(21)23-17(13)12(15)3/h6,8H,4-5,7,9-10H2,1-3H3,(H,19,20)
• InChIKey: CKWSWUQRTABELI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-butoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoic acid
• IUPAC传统名: 3-(7-butoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoic acid

登记号

• PubChem SID: 164251581
• PubChem CID: 1799129

理论计算性质

• Acid pKa: 3.7999036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.024561
• LogD (pH = 7.4): 0.4644226
• Log P: 3.7268493
• 摩尔折射率: 86.4331 cm^3
• 极化性: 33.401794 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 7
• 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