3-(2,5-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl cyclopropanecarboxylate

• ChemBase编号: 211855
• 分子式: C22H20O6
• 平均质量: 380.3906
• 单一同位素质量: 380.12598836
• SMILES: c1(c(c2c(oc1=O)ccc(OC(=O)C1CC1)c2)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1c(=O)oc2c(c1C)cc(cc2)OC(=O)C1CC1)OC
• InChI: InChI=1S/C22H20O6/c1-12-16-11-15(27-21(23)13-4-5-13)7-9-19(16)28-22(24)20(12)17-10-14(25-2)6-8-18(17)26-3/h6-11,13H,4-5H2,1-3H3
• InChIKey: VWWQRWWBVXUEKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl cyclopropanecarboxylate
• IUPAC传统名: 3-(2,5-dimethoxyphenyl)-4-methyl-2-oxochromen-6-yl cyclopropanecarboxylate

登记号

• PubChem SID: 164267765
• PubChem CID: 4839272

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8225567
• LogD (pH = 7.4): 3.8225567
• Log P: 3.8225567
• 摩尔折射率: 101.7407 cm^3
• 极化性: 39.62865 Å^3
• 极化表面积: 71.06 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