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

• ChemBase编号: 195337
• 分子式: C19H22O5
• 平均质量: 330.37498
• 单一同位素质量: 330.1467238
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC=C(C)C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCC=C(C)C
• InChI: InChI=1S/C19H22O5/c1-11(2)9-10-23-16-7-5-14-12(3)15(6-8-17(20)21)19(22)24-18(14)13(16)4/h5,7,9H,6,8,10H2,1-4H3,(H,20,21)
• InChIKey: JUBVHMXVQKLSAG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251247
• PubChem CID: 907142

理论计算性质

• Acid pKa: 3.7980387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0601065
• LogD (pH = 7.4): 0.5009143
• Log P: 3.7641964
• 摩尔折射率: 91.6777 cm^3
• 极化性: 34.993443 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