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

• ChemBase编号: 200229
• 分子式: C22H22O6
• 平均质量: 382.40648
• 单一同位素质量: 382.14163842
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)C(C)C)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)ccc(c2)OC(=O)C(C)C
• InChI: InChI=1S/C22H22O6/c1-12(2)22(24)28-15-7-8-16-18(11-15)27-13(3)20(21(16)23)14-6-9-17(25-4)19(10-14)26-5/h6-12H,1-5H3
• InChIKey: BMIDRXHNNPILJW-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 2-methylpropanoate
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-2-methyl-4-oxochromen-7-yl 2-methylpropanoate

登记号

• PubChem SID: 164256139
• PubChem CID: 1757180

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.075082
• LogD (pH = 7.4): 4.075082
• Log P: 4.075082
• 摩尔折射率: 104.8195 cm^3
• 极化性: 40.26506 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