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

• ChemBase编号: 725083
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)N(Cc1nc(on1)C)CC
• Canonical SMILES: CCN(C(=O)Cn1ncc(cc1=O)N1CCCCC1)Cc1noc(n1)C
• InChI: InChI=1S/C17H24N6O3/c1-3-21(11-15-19-13(2)26-20-15)17(25)12-23-16(24)9-14(10-18-23)22-7-5-4-6-8-22/h9-10H,3-8,11-12H2,1-2H3
• InChIKey: SWBUVDOCPFYMBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[6-oxo-4-(piperidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(6-oxo-4-piperidin-1-ylpyridazin-1(6H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.541099
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.35804257
• LogD (pH = 7.4): 0.35804263
• Log P: 0.35804266
• 摩尔折射率: 98.3227 cm^3
• 极化性: 35.666363 Å^3
• 极化表面积: 95.14 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: 0
• Log P: 0.06
• LOG S: -3.19
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 6