methyl 2-{4-methyl-2-oxo-7-[2-oxo-2-(4-phenylphenyl)ethoxy]-2H-chromen-3-yl}acetate

• ChemBase编号: 193930
• 分子式: C27H22O6
• 平均质量: 442.45998
• 单一同位素质量: 442.14163842
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1ccc(cc1)c1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H22O6/c1-17-22-13-12-21(14-25(22)33-27(30)23(17)15-26(29)31-2)32-16-24(28)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-14H,15-16H2,1-2H3
• InChIKey: VRYGEFWOAVYKPT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249840
• PubChem CID: 1289426

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.470302
• LogD (pH = 7.4): 4.470302
• Log P: 4.470302
• 摩尔折射率: 122.7243 cm^3
• 极化性: 48.776703 Å^3
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 16.681591

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds