2-{4-methyl-7-[(2-methylnaphthalen-1-yl)methoxy]-2-oxo-2H-chromen-3-yl}acetic acid

• ChemBase编号: 195553
• 分子式: C24H20O5
• 平均质量: 388.4126
• 单一同位素质量: 388.13107374
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c2c(ccc1C)cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1c(C)ccc2c1cccc2
• InChI: InChI=1S/C24H20O5/c1-14-7-8-16-5-3-4-6-19(16)21(14)13-28-17-9-10-18-15(2)20(12-23(25)26)24(27)29-22(18)11-17/h3-11H,12-13H2,1-2H3,(H,25,26)
• InChIKey: AVEOLXNIMODRHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-methyl-7-[(2-methylnaphthalen-1-yl)methoxy]-2-oxo-2H-chromen-3-yl}acetic acid
• IUPAC传统名: {4-methyl-7-[(2-methylnaphthalen-1-yl)methoxy]-2-oxochromen-3-yl}acetic acid

登记号

• PubChem SID: 164251463
• PubChem CID: 1749187

理论计算性质

• Acid pKa: 3.4592516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6415184
• LogD (pH = 7.4): 1.2851722
• Log P: 4.672332
• 摩尔折射率: 109.0213 cm^3
• 极化性: 43.10536 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