3-methylbutyl 2-{[3-(3-methylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase编号: 189716
• 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)OCCC(C)C)cc2)Oc1cc(ccc1)C
• Canonical SMILES: CC(CCOC(=O)COc1ccc2c(c1)occ(c2=O)Oc1cccc(c1)C)C
• InChI: InChI=1S/C23H24O6/c1-15(2)9-10-26-22(24)14-27-17-7-8-19-20(12-17)28-13-21(23(19)25)29-18-6-4-5-16(3)11-18/h4-8,11-13,15H,9-10,14H2,1-3H3
• InChIKey: QNXBBMVRWXRBFG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245626
• PubChem CID: 1562091

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.8170543
• LogD (pH = 7.4): 4.8170543
• Log P: 4.8170543
• 摩尔折射率: 108.2957 cm^3
• 极化性: 41.98023 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 9
• 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