2-methylpropyl 2-{[3-(2,5-dimethylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase编号: 193684
• 分子式: C23H24O6
• 平均质量: 396.43306
• 单一同位素质量: 396.15728849
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OCC(C)C)cc2)Oc1c(ccc(c1)C)C
• Canonical SMILES: CC(COC(=O)COc1ccc2c(c1)occ(c2=O)Oc1cc(C)ccc1C)C
• InChI: InChI=1S/C23H24O6/c1-14(2)11-28-22(24)13-26-17-7-8-18-20(10-17)27-12-21(23(18)25)29-19-9-15(3)5-6-16(19)4/h5-10,12,14H,11,13H2,1-4H3
• InChIKey: KIUOHOATNGCPFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylpropyl 2-{[3-(2,5-dimethylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate
• IUPAC传统名: 2-methylpropyl 2-{[3-(2,5-dimethylphenoxy)-4-oxochromen-7-yl]oxy}acetate

登记号

• PubChem SID: 164249594
• PubChem CID: 1187120

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.963861
• LogD (pH = 7.4): 4.963861
• Log P: 4.963861
• 摩尔折射率: 108.6589 cm^3
• 极化性: 41.904926 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 8
• 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