ethyl 1-(2-methylbut-3-yn-2-yl)-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 785723
• 分子式: C19H19NO4
• 平均质量: 325.35846
• 单一同位素质量: 325.13140809
• SMILES: c1(cn(cc(c1=O)Oc1ccccc1)C(C#C)(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(cc(c1=O)Oc1ccccc1)C(C#C)(C)C
• InChI: InChI=1S/C19H19NO4/c1-5-19(3,4)20-12-15(18(22)23-6-2)17(21)16(13-20)24-14-10-8-7-9-11-14/h1,7-13H,6H2,2-4H3
• InChIKey: JTIOYXWYDIRWAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-methylbut-3-yn-2-yl)-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-methylbut-3-yn-2-yl)-4-oxo-5-phenoxypyridine-3-carboxylate
• 别名: ethyl 1-(1,1-dimethylprop-2-yn-1-yl)-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4623408
• LogD (pH = 7.4): 3.4623408
• Log P: 3.4623408
• 摩尔折射率: 91.3676 cm^3
• 极化性: 34.61143 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.44
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 7