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

• ChemBase编号: 197806
• 分子式: C26H24O5
• 平均质量: 416.46576
• 单一同位素质量: 416.16237387
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c2c(ccc1C)cccc2)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1c(C)ccc2c1cccc2
• InChI: InChI=1S/C26H24O5/c1-15-8-9-18-6-4-5-7-21(18)22(15)14-30-23-12-10-19-16(2)20(11-13-24(27)28)26(29)31-25(19)17(23)3/h4-10,12H,11,13-14H2,1-3H3,(H,27,28)
• InChIKey: UBYNLIJYLGVVKK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253716
• PubChem CID: 3780213

理论计算性质

• Acid pKa: 3.797784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9259858
• LogD (pH = 7.4): 2.3669229
• Log P: 5.6303215
• 摩尔折射率: 118.6635 cm^3
• 极化性: 46.716976 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds