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

• ChemBase编号: 400565
• 分子式: C14H17N5O4
• 平均质量: 319.31588
• 单一同位素质量: 319.12805405
• SMILES: n1(c(=O)cc(cn1)N1CCOCC1)CC(=O)Nc1cc(no1)C
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCOCC1)Nc1onc(c1)C
• InChI: InChI=1S/C14H17N5O4/c1-10-6-13(23-17-10)16-12(20)9-19-14(21)7-11(8-15-19)18-2-4-22-5-3-18/h6-8H,2-5,9H2,1H3,(H,16,20)
• InChIKey: NPKQTYRHQLQQDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-1,2-oxazol-5-yl)-2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-(3-methyl-1,2-oxazol-5-yl)-2-[4-(morpholin-4-yl)-6-oxopyridazin-1-yl]acetamide
• 别名: N-(3-methyl-5-isoxazolyl)-2-[4-(4-morpholinyl)-6-oxo-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.990052
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1188226
• LogD (pH = 7.4): -1.1291493
• Log P: -1.1186823
• 摩尔折射率: 83.275 cm^3
• 极化性: 29.929605 Å^3
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.38
• LOG S: -1.66
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 4