ethyl 1-(2-hydroxy-2-phenylethyl)-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 703717
• 分子式: C22H21NO5
• 平均质量: 379.40584
• 单一同位素质量: 379.14197278
• SMILES: c1(c(=O)c(cn(c1)CC(c1ccccc1)O)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(CC(c2ccccc2)O)cc(c1=O)Oc1ccccc1
• InChI: InChI=1S/C22H21NO5/c1-2-27-22(26)18-13-23(14-19(24)16-9-5-3-6-10-16)15-20(21(18)25)28-17-11-7-4-8-12-17/h3-13,15,19,24H,2,14H2,1H3
• InChIKey: XXJNBMBYLDQLQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-hydroxy-2-phenylethyl)-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-hydroxy-2-phenylethyl)-4-oxo-5-phenoxypyridine-3-carboxylate
• 别名: ethyl 1-(2-hydroxy-2-phenylethyl)-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 14.085074
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6312444
• LogD (pH = 7.4): 3.6312442
• Log P: 3.6312444
• 摩尔折射率: 105.3055 cm^3
• 极化性: 40.392715 Å^3
• 极化表面积: 76.07 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: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.78
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 8