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

• ChemBase编号: 195695
• 分子式: C19H18O7S
• 平均质量: 390.40702
• 单一同位素质量: 390.07732392
• SMILES: c1(c(=O)c2c(oc1C)cc(OS(=O)(=O)C)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)ccc(c2)OS(=O)(=O)C
• InChI: InChI=1S/C19H18O7S/c1-11-18(12-5-8-15(23-2)17(9-12)24-3)19(20)14-7-6-13(10-16(14)25-11)26-27(4,21)22/h5-10H,1-4H3
• InChIKey: ZETKHDURKRPKMN-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 methanesulfonate
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-2-methyl-4-oxochromen-7-yl methanesulfonate

登记号

• PubChem SID: 164251605
• PubChem CID: 1762482

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3265984
• LogD (pH = 7.4): 2.3265984
• Log P: 2.3265984
• 摩尔折射率: 99.2191 cm^3
• 极化性: 38.88825 Å^3
• 极化表面积: 88.13 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