ethyl 1-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 584792
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: c1(c(=O)c(cn(c1)CCc1nc(cc(n1)C)C)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(CCc2nc(C)cc(n2)C)cc(c1=O)Oc1ccccc1
• InChI: InChI=1S/C22H23N3O4/c1-4-28-22(27)18-13-25(11-10-20-23-15(2)12-16(3)24-20)14-19(21(18)26)29-17-8-6-5-7-9-17/h5-9,12-14H,4,10-11H2,1-3H3
• InChIKey: JADMAJKEPXWSCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-4-oxo-5-phenoxypyridine-3-carboxylate
• 别名: ethyl 1-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6377847
• LogD (pH = 7.4): 3.6389344
• Log P: 3.6389492
• 摩尔折射率: 109.4004 cm^3
• 极化性: 41.447918 Å^3
• 极化表面积: 81.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.79
• 极化表面积: 83.31 Å^2
• 可自由旋转的化学键: 8