2-(4,8-dimethyl-2-oxo-7-propoxy-2H-chromen-3-yl)acetic acid

• ChemBase编号: 195295
• 分子式: C16H18O5
• 平均质量: 290.31112
• 单一同位素质量: 290.11542368
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCCC)C)CC(=O)O
• Canonical SMILES: CCCOc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)O
• InChI: InChI=1S/C16H18O5/c1-4-7-20-13-6-5-11-9(2)12(8-14(17)18)16(19)21-15(11)10(13)3/h5-6H,4,7-8H2,1-3H3,(H,17,18)
• InChIKey: XINURALAQUCABZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,8-dimethyl-2-oxo-7-propoxy-2H-chromen-3-yl)acetic acid
• IUPAC传统名: (4,8-dimethyl-2-oxo-7-propoxychromen-3-yl)acetic acid

登记号

• PubChem SID: 164251205
• PubChem CID: 1748663

理论计算性质

• Acid pKa: 3.6141343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95599097
• LogD (pH = 7.4): -0.5003428
• Log P: 2.837712
• 摩尔折射率: 77.2311 cm^3
• 极化性: 29.732098 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds