3-(4-methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl 2H-1,3-benzodioxole-5-carboxylate

• ChemBase编号: 201225
• 分子式: C25H18O7
• 平均质量: 430.40622
• 单一同位素质量: 430.10525292
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1cc3c(OCO3)cc1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1c(C)oc2c(c1=O)ccc(c2)OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H18O7/c1-14-23(15-3-6-17(28-2)7-4-15)24(26)19-9-8-18(12-21(19)31-14)32-25(27)16-5-10-20-22(11-16)30-13-29-20/h3-12H,13H2,1-2H3
• InChIKey: MPIXRNVUYONTMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl 2H-1,3-benzodioxole-5-carboxylate
• IUPAC传统名: 3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl 2H-1,3-benzodioxole-5-carboxylate

登记号

• PubChem SID: 164257135
• PubChem CID: 1523039

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.666639
• LogD (pH = 7.4): 4.666639
• Log P: 4.666639
• 摩尔折射率: 115.5923 cm^3
• 极化性: 44.259216 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5
• 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