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

• ChemBase编号: 189734
• 分子式: C22H22O6
• 平均质量: 382.40648
• 单一同位素质量: 382.14163842
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OCC(C)C)cc2)Oc1cc(ccc1)C
• Canonical SMILES: CC(COC(=O)COc1ccc2c(c1)occ(c2=O)Oc1cccc(c1)C)C
• InChI: InChI=1S/C22H22O6/c1-14(2)11-27-21(23)13-25-16-7-8-18-19(10-16)26-12-20(22(18)24)28-17-6-4-5-15(3)9-17/h4-10,12,14H,11,13H2,1-3H3
• InChIKey: CDDWIRVWGAWIOJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245644
• PubChem CID: 1182812

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.4504395
• LogD (pH = 7.4): 4.4504395
• Log P: 4.4504395
• 摩尔折射率: 103.6177 cm^3
• 极化性: 40.142456 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