methyl 4-{[(7-methyl-2-oxo-4-phenyl-2H-chromen-5-yl)oxy]methyl}benzoate

• ChemBase编号: 187385
• 分子式: C25H20O5
• 平均质量: 400.4233
• 单一同位素质量: 400.13107374
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCc1ccc(C(=O)OC)cc1)C)c1ccccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1cc(C)cc2c1c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C25H20O5/c1-16-12-21(29-15-17-8-10-19(11-9-17)25(27)28-2)24-20(18-6-4-3-5-7-18)14-23(26)30-22(24)13-16/h3-14H,15H2,1-2H3
• InChIKey: VJEQXMQCRBHFMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(7-methyl-2-oxo-4-phenyl-2H-chromen-5-yl)oxy]methyl}benzoate
• IUPAC传统名: methyl 4-{[(7-methyl-2-oxo-4-phenylchromen-5-yl)oxy]methyl}benzoate

登记号

• PubChem SID: 164243295
• PubChem CID: 1286934

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.300258
• LogD (pH = 7.4): 5.300258
• Log P: 5.300258
• 摩尔折射率: 123.2436 cm^3
• 极化性: 43.572044 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds