2-hydroxy-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}acetamide

• ChemBase编号: 573196
• 分子式: C13H20N4O4
• 平均质量: 296.3223
• 单一同位素质量: 296.14845514
• SMILES: c1c(N2CC(OCC2)CCNC(=O)CO)cnn(c1=O)C
• Canonical SMILES: OCC(=O)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C13H20N4O4/c1-16-13(20)6-10(7-15-16)17-4-5-21-11(8-17)2-3-14-12(19)9-18/h6-7,11,18H,2-5,8-9H2,1H3,(H,14,19)
• InChIKey: SDNAOTBGFUJBBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}acetamide
• IUPAC传统名: 2-hydroxy-N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}acetamide
• 别名: 2-hydroxy-N-{2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-2-morpholinyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.6209545
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2918334
• LogD (pH = 7.4): -2.2918327
• Log P: -2.2918324
• 摩尔折射率: 77.2577 cm^3
• 极化性: 28.693659 Å^3
• 极化表面积: 94.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.39
• LOG S: -1.48
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5