2-ethyl-4-methyl-N-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]-1,3-oxazole-5-carboxamide

• ChemBase编号: 789134
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCCN1N=C(CCC1=O)c1ccccc1
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCCN1N=C(CCC1=O)c1ccccc1)C
• InChI: InChI=1S/C19H22N4O3/c1-3-16-21-13(2)18(26-16)19(25)20-11-12-23-17(24)10-9-15(22-23)14-7-5-4-6-8-14/h4-8H,3,9-12H2,1-2H3,(H,20,25)
• InChIKey: YWGLVNBAHZAXJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)ethyl]-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-[2-(6-oxo-3-phenyl-5,6-dihydropyridazin-1(4H)-yl)ethyl]-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.926958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9188794
• LogD (pH = 7.4): 0.91889024
• Log P: 0.9188905
• 摩尔折射率: 96.8402 cm^3
• 极化性: 36.39696 Å^3
• 极化表面积: 87.8 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: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.92
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 6