2-[4,8-dimethyl-7-(naphthalen-2-ylmethoxy)-2-oxo-2H-chromen-3-yl]acetic acid

• ChemBase编号: 197321
• 分子式: C24H20O5
• 平均质量: 388.4126
• 单一同位素质量: 388.13107374
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc2c(cc1)cccc2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H20O5/c1-14-19-9-10-21(15(2)23(19)29-24(27)20(14)12-22(25)26)28-13-16-7-8-17-5-3-4-6-18(17)11-16/h3-11H,12-13H2,1-2H3,(H,25,26)
• InChIKey: YLZWOTOTSYYLPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4,8-dimethyl-7-(naphthalen-2-ylmethoxy)-2-oxo-2H-chromen-3-yl]acetic acid
• IUPAC传统名: [4,8-dimethyl-7-(naphthalen-2-ylmethoxy)-2-oxochromen-3-yl]acetic acid

登记号

• PubChem SID: 164253231
• PubChem CID: 1296872

理论计算性质

• Acid pKa: 3.6120393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.788589
• LogD (pH = 7.4): 1.3335313
• Log P: 4.672332
• 摩尔折射率: 109.0213 cm^3
• 极化性: 43.10755 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