methyl 4-{[(6-chloro-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]methyl}-5-methylfuran-2-carboxylate

• ChemBase编号: 187368
• 分子式: C23H17ClO6
• 平均质量: 424.83048
• 单一同位素质量: 424.07136594
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)Cl)OCc1cc(oc1C)C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)c1oc(c(c1)COc1cc2oc(=O)cc(c2cc1Cl)c1ccccc1)C
• InChI: InChI=1S/C23H17ClO6/c1-13-15(8-21(29-13)23(26)27-2)12-28-20-11-19-17(9-18(20)24)16(10-22(25)30-19)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
• InChIKey: LWPWGTUCFBUWSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(6-chloro-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]methyl}-5-methylfuran-2-carboxylate
• IUPAC传统名: methyl 4-{[(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy]methyl}-5-methylfuran-2-carboxylate

登记号

• PubChem SID: 164243278
• PubChem CID: 1764592

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6506896
• LogD (pH = 7.4): 4.6506896
• Log P: 4.6506896
• 摩尔折射率: 120.5478 cm^3
• 极化性: 42.38074 Å^3
• 极化表面积: 74.97 Å^2
• 可自由旋转的化学键: 6
• 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