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

• ChemBase编号: 192294
• 分子式: C29H22O8
• 平均质量: 498.48018
• 单一同位素质量: 498.13146766
• SMILES: c1(c(oc2c1cc(OC(=O)C)cc2)C)C(=O)Oc1cc2c(c(=O)c(c(o2)C)c2c(OC)cccc2)cc1
• Canonical SMILES: COc1ccccc1c1c(C)oc2c(c1=O)ccc(c2)OC(=O)c1c(C)oc2c1cc(cc2)OC(=O)C
• InChI: InChI=1S/C29H22O8/c1-15-26(20-7-5-6-8-23(20)33-4)28(31)21-11-9-19(14-25(21)35-15)37-29(32)27-16(2)34-24-12-10-18(13-22(24)27)36-17(3)30/h5-14H,1-4H3
• InChIKey: CHBDGRXOUITFGL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248204
• PubChem CID: 3731215

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.009351
• LogD (pH = 7.4): 5.009351
• Log P: 5.009351
• 摩尔折射率: 134.9486 cm^3
• 极化性: 52.362446 Å^3
• 极化表面积: 101.27 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