N-{2-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide

• ChemBase编号: 444889
• 分子式: C11H13N5O2
• 平均质量: 247.25322
• 单一同位素质量: 247.10692468
• SMILES: c1(nc(on1)CCNC(=O)C)c1nnc(cc1)C
• Canonical SMILES: CC(=O)NCCc1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C11H13N5O2/c1-7-3-4-9(15-14-7)11-13-10(18-16-11)5-6-12-8(2)17/h3-4H,5-6H2,1-2H3,(H,12,17)
• InChIKey: NTASOGOABPVOFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• 别名: N-{2-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.759473
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26595008
• LogD (pH = 7.4): -0.2659329
• Log P: -0.26593265
• 摩尔折射率: 75.9547 cm^3
• 极化性: 24.347963 Å^3
• 极化表面积: 93.8 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: -0.27
• LOG S: -2.08
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 4