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

• ChemBase编号: 639828
• 分子式: C13H15N5O4
• 平均质量: 305.2893
• 单一同位素质量: 305.11240399
• SMILES: n1(c(=O)cc(cn1)N1CCOCC1)CC(=O)Nc1nocc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCOCC1)Nc1nocc1
• InChI: InChI=1S/C13H15N5O4/c19-12(15-11-1-4-22-16-11)9-18-13(20)7-10(8-14-18)17-2-5-21-6-3-17/h1,4,7-8H,2-3,5-6,9H2,(H,15,16,19)
• InChIKey: MDLJZPYDNBEZTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.884997
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.74488765
• LogD (pH = 7.4): -0.7450228
• Log P: -0.7448859
• 摩尔折射率: 79.7437 cm^3
• 极化性: 28.183678 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: -1.65
• LOG S: -1.33
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 4