N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]-2-oxoacetamide

• ChemBase编号: 776254
• 分子式: C15H18N6O4
• 平均质量: 346.34122
• 单一同位素质量: 346.13895309
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)C(=O)Nc2noc(c2)C)CC1)C
• Canonical SMILES: Cc1onc(c1)NC(=O)C(=O)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H18N6O4/c1-10-7-12(18-25-10)17-14(23)15(24)21-5-3-20(4-6-21)11-8-13(22)19(2)16-9-11/h7-9H,3-6H2,1-2H3,(H,17,18,23)
• InChIKey: SVJOXANHLJAMOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]-2-oxoacetamide
• IUPAC传统名: N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-2-oxoacetamide
• 别名: N-(5-methyl-3-isoxazolyl)-2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-1-piperazinyl]-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 10.258631
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.77120733
• LogD (pH = 7.4): -0.7717704
• Log P: -0.77119935
• 摩尔折射率: 91.8505 cm^3
• 极化性: 32.31226 Å^3
• 极化表面积: 111.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.96
• LOG S: -1.36
• 极化表面积: 113.57 Å^2
• 可自由旋转的化学键: 3