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

• ChemBase编号: 197961
• 分子式: C26H22O7
• 平均质量: 446.44868
• 单一同位素质量: 446.13655304
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1ccc(cc1)OC)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1ccc2c(c1)oc(c(c2=O)c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C26H22O7/c1-15-24(17-7-12-21(30-3)23(13-17)31-4)25(27)20-11-10-19(14-22(20)32-15)33-26(28)16-5-8-18(29-2)9-6-16/h5-14H,1-4H3
• InChIKey: PNXWFPYPAHFNFC-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 4-methoxybenzoate
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-2-methyl-4-oxochromen-7-yl 4-methoxybenzoate

登记号

• PubChem SID: 164253871
• PubChem CID: 1535596

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.7280626
• LogD (pH = 7.4): 4.7280626
• Log P: 4.7280626
• 摩尔折射率: 122.7518 cm^3
• 极化性: 46.822113 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 7
• 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