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

• ChemBase编号: 524990
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: n1(c(=O)cc(cn1)N1CCOCC1)CC(=O)NCc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CNC(=O)Cn1ncc(cc1=O)N1CCOCC1
• InChI: InChI=1S/C16H21N5O4/c1-2-12-7-14(25-19-12)10-17-15(22)11-21-16(23)8-13(9-18-21)20-3-5-24-6-4-20/h7-9H,2-6,10-11H2,1H3,(H,17,22)
• InChIKey: ZBBZAJSUZYUPLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.839112
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.88053495
• LogD (pH = 7.4): -0.88053304
• Log P: -0.8805316
• 摩尔折射率: 91.5803 cm^3
• 极化性: 33.578335 Å^3
• 极化表面积: 100.27 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: 6
• 质子供体: 1
• Log P: -1.87
• LOG S: -1.45
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 6