3-(3,4-dimethoxyphenyl)-4-methyl-6-(2-oxopropoxy)-2H-chromen-2-one

• ChemBase编号: 223393
• 分子式: C21H20O6
• 平均质量: 368.3799
• 单一同位素质量: 368.12598836
• SMILES: c1(c(c2c(oc1=O)ccc(c2)OCC(=O)C)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(=O)oc2c(c1C)cc(cc2)OCC(=O)C
• InChI: InChI=1S/C21H20O6/c1-12(22)11-26-15-6-8-17-16(10-15)13(2)20(21(23)27-17)14-5-7-18(24-3)19(9-14)25-4/h5-10H,11H2,1-4H3
• InChIKey: SGOUDXCIMWRURE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-4-methyl-6-(2-oxopropoxy)-2H-chromen-2-one
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-4-methyl-6-(2-oxopropoxy)chromen-2-one

登记号

• PubChem SID: 164279303
• PubChem CID: 7198745

理论计算性质

• Acid pKa: 18.274763
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.085437
• LogD (pH = 7.4): 3.085437
• Log P: 3.085437
• 摩尔折射率: 99.308 cm^3
• 极化性: 38.518967 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