ethyl 4-oxo-5-phenoxy-1-[2-(1H-1,2,4-triazol-1-yl)propyl]-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 823819
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(c(=O)c(cn(c1)CC(n1ncnc1)C)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(cc(c1=O)Oc1ccccc1)CC(n1cncn1)C
• InChI: InChI=1S/C19H20N4O4/c1-3-26-19(25)16-10-22(9-14(2)23-13-20-12-21-23)11-17(18(16)24)27-15-7-5-4-6-8-15/h4-8,10-14H,3,9H2,1-2H3
• InChIKey: GCTUANNBLQZNNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-oxo-5-phenoxy-1-[2-(1H-1,2,4-triazol-1-yl)propyl]-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 4-oxo-5-phenoxy-1-[2-(1,2,4-triazol-1-yl)propyl]pyridine-3-carboxylate
• 别名: ethyl 4-oxo-5-phenoxy-1-[2-(1H-1,2,4-triazol-1-yl)propyl]-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): 2.4965186
• LogD (pH = 7.4): 2.4967396
• Log P: 2.4967425
• 摩尔折射率: 111.3157 cm^3
• 极化性: 37.50314 Å^3
• 极化表面积: 86.55 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: 1.15
• LOG S: -2.87
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 8