3-hydroxy-2-[(3-hydroxy-1,6-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)(2,3,4-trimethoxyphenyl)methyl]-1,6-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 228175
• 分子式: C24H28N2O7
• 平均质量: 456.48832
• 单一同位素质量: 456.18965125
• SMILES: c1(C(c2n(c(cc(=O)c2O)C)C)c2c(c(c(cc2)OC)OC)OC)n(c(cc(=O)c1O)C)C
• Canonical SMILES: COc1c(OC)c(OC)ccc1C(c1c(O)c(=O)cc(n1C)C)c1c(O)c(=O)cc(n1C)C
• InChI: InChI=1S/C24H28N2O7/c1-12-10-15(27)21(29)19(25(12)3)18(20-22(30)16(28)11-13(2)26(20)4)14-8-9-17(31-5)24(33-7)23(14)32-6/h8-11,18,29-30H,1-7H3
• InChIKey: KNKWDSHVJFHWMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-2-[(3-hydroxy-1,6-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)(2,3,4-trimethoxyphenyl)methyl]-1,6-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-hydroxy-2-[(3-hydroxy-1,6-dimethyl-4-oxopyridin-2-yl)(2,3,4-trimethoxyphenyl)methyl]-1,6-dimethylpyridin-4-one

登记号

• PubChem SID: 164284085
• PubChem CID: 71755291

理论计算性质

• Acid pKa: 10.819331
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 1.9431705
• LogD (pH = 7.4): 1.9430087
• Log P: 1.9431739
• 摩尔折射率: 130.3336 cm^3
• 极化性: 46.79088 Å^3
• 极化表面积: 108.77 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