methyl 4-({7-[(1-ethoxy-1-oxopropan-2-yl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate

• ChemBase编号: 181639
• 分子式: C23H22O8
• 平均质量: 426.41598
• 单一同位素质量: 426.13146766
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(C(=O)OCC)C)cc2)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: CCOC(=O)C(Oc1ccc2c(c1)oc(c(c2=O)Oc1ccc(cc1)C(=O)OC)C)C
• InChI: InChI=1S/C23H22O8/c1-5-28-22(25)14(3)29-17-10-11-18-19(12-17)30-13(2)21(20(18)24)31-16-8-6-15(7-9-16)23(26)27-4/h6-12,14H,5H2,1-4H3
• InChIKey: PBMSTXMPUJBKED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({7-[(1-ethoxy-1-oxopropan-2-yl)oxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate
• IUPAC传统名: methyl 4-({7-[(1-ethoxy-1-oxopropan-2-yl)oxy]-2-methyl-4-oxochromen-3-yl}oxy)benzoate

登记号

• PubChem SID: 164237549
• PubChem CID: 3743334

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.8238368
• LogD (pH = 7.4): 3.8238368
• Log P: 3.8238368
• 摩尔折射率: 111.9192 cm^3
• 极化性: 42.846596 Å^3
• 极化表面积: 97.36 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