methyl 4-({[3-(3-ethoxy-3-oxopropyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}methyl)benzoate

• ChemBase编号: 196860
• 分子式: C24H24O7
• 平均质量: 424.44316
• 单一同位素质量: 424.15220311
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1ccc(C(=O)OC)cc1)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C24H24O7/c1-4-29-22(25)12-11-20-15(2)19-10-9-18(13-21(19)31-24(20)27)30-14-16-5-7-17(8-6-16)23(26)28-3/h5-10,13H,4,11-12,14H2,1-3H3
• InChIKey: MXYUPYUEHGOCPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[3-(3-ethoxy-3-oxopropyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}methyl)benzoate
• IUPAC传统名: methyl 4-({[3-(3-ethoxy-3-oxopropyl)-4-methyl-2-oxochromen-7-yl]oxy}methyl)benzoate

登记号

• PubChem SID: 164252770
• PubChem CID: 1749785

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.120181
• LogD (pH = 7.4): 4.120181
• Log P: 4.120181
• 摩尔折射率: 113.6739 cm^3
• 极化性: 44.062336 Å^3
• 极化表面积: 88.13 Å^2
• 可自由旋转的化学键: 10
• 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