3-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl thiophene-2-carboxylate

• ChemBase编号: 196506
• 分子式: C23H18O6S
• 平均质量: 422.45042
• 单一同位素质量: 422.0824093
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1sccc1)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)ccc(c2)OC(=O)c1cccs1
• InChI: InChI=1S/C23H18O6S/c1-13-21(14-6-9-17(26-2)19(11-14)27-3)22(24)16-8-7-15(12-18(16)28-13)29-23(25)20-5-4-10-30-20/h4-12H,1-3H3
• InChIKey: RLIFOUBTDSMBEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl thiophene-2-carboxylate
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-2-methyl-4-oxochromen-7-yl thiophene-2-carboxylate

登记号

• PubChem SID: 164252416
• PubChem CID: 1050267

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.7986155
• LogD (pH = 7.4): 4.7986155
• Log P: 4.7986155
• 摩尔折射率: 113.1785 cm^3
• 极化性: 43.000416 Å^3
• 极化表面积: 71.06 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