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

• ChemBase编号: 194782
• 分子式: C26H22O6
• 平均质量: 430.44928
• 单一同位素质量: 430.14163842
• SMILES: c1(c(=O)c2c(oc1C)cc(OCc1ccc(C(=O)OC)cc1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1c(C)oc2c(c1=O)ccc(c2)OCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C26H22O6/c1-16-24(18-8-10-20(29-2)11-9-18)25(27)22-13-12-21(14-23(22)32-16)31-15-17-4-6-19(7-5-17)26(28)30-3/h4-14H,15H2,1-3H3
• InChIKey: CMNSHVDASPMSRS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250692
• PubChem CID: 1535538

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.9522486
• LogD (pH = 7.4): 4.9522486
• Log P: 4.9522486
• 摩尔折射率: 121.1236 cm^3
• 极化性: 46.150303 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 7
• 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