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

• ChemBase编号: 542929
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCCn1nc(ccc1=O)c1ccccc1
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCCn1nc(ccc1=O)c1ccccc1)C
• InChI: InChI=1S/C19H20N4O3/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/h4-10H,3,11-12H2,1-2H3,(H,20,25)
• InChIKey: KMBIWEUHTOAZKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.926955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2764584
• LogD (pH = 7.4): 1.276459
• Log P: 1.2764591
• 摩尔折射率: 97.9102 cm^3
• 极化性: 36.150017 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: 0.27
• LOG S: -3.31
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 6