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

• ChemBase编号: 198260
• 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)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1c(C)ccc2c1cccc2
• InChI: InChI=1S/C26H24O5/c1-15-9-10-18-7-5-6-8-20(18)22(15)14-30-23-12-11-19-16(2)21(13-24(27)29-4)26(28)31-25(19)17(23)3/h5-12H,13-14H2,1-4H3
• InChIKey: PSXHFKLNUCRXEH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254170
• PubChem CID: 1752784

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.331647
• LogD (pH = 7.4): 5.331647
• Log P: 5.331647
• 摩尔折射率: 118.8316 cm^3
• 极化性: 46.97528 Å^3
• 极化表面积: 61.83 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