ethyl 1-{2-[(4-methylpyridin-2-yl)amino]ethyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 604080
• 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)CCNc1nccc(c1)C)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(CCNc2nccc(c2)C)cc(c1=O)Oc1ccccc1
• InChI: InChI=1S/C22H23N3O4/c1-3-28-22(27)18-14-25(12-11-24-20-13-16(2)9-10-23-20)15-19(21(18)26)29-17-7-5-4-6-8-17/h4-10,13-15H,3,11-12H2,1-2H3,(H,23,24)
• InChIKey: HAPZUSQTTXHUCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{2-[(4-methylpyridin-2-yl)amino]ethyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 1-{2-[(4-methylpyridin-2-yl)amino]ethyl}-4-oxo-5-phenoxypyridine-3-carboxylate
• 别名: ethyl 1-{2-[(4-methylpyridin-2-yl)amino]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: 1
• LogD (pH = 5.5): 2.6766875
• LogD (pH = 7.4): 3.631132
• Log P: 3.7018116
• 摩尔折射率: 112.211 cm^3
• 极化性: 41.786716 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.45
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 9