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

• ChemBase编号: 211496
• 分子式: C26H22O7
• 平均质量: 446.44868
• 单一同位素质量: 446.13655304
• SMILES: c1(c(c2c(oc1=O)ccc(OC(=O)c1c(OC)cccc1)c2)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1c(=O)oc2c(c1C)cc(cc2)OC(=O)c1ccccc1OC)OC
• InChI: InChI=1S/C26H22O7/c1-15-19-14-17(32-25(27)18-7-5-6-8-21(18)30-3)10-12-23(19)33-26(28)24(15)20-13-16(29-2)9-11-22(20)31-4/h5-14H,1-4H3
• InChIKey: NXYQQRCULILBKA-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 2-methoxybenzoate
• IUPAC传统名: 3-(2,5-dimethoxyphenyl)-4-methyl-2-oxochromen-6-yl 2-methoxybenzoate

登记号

• PubChem SID: 164267406
• PubChem CID: 4838469

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.939264
• LogD (pH = 7.4): 4.939264
• Log P: 4.939264
• 摩尔折射率: 121.4752 cm^3
• 极化性: 46.911118 Å^3
• 极化表面积: 80.29 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