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

• ChemBase编号: 756815
• 分子式: C12H15N5O2
• 平均质量: 261.2798
• 单一同位素质量: 261.12257475
• SMILES: c1(nc(on1)CC(NC(=O)C)C)c1nnc(cc1)C
• Canonical SMILES: CC(Cc1onc(n1)c1ccc(nn1)C)NC(=O)C
• InChI: InChI=1S/C12H15N5O2/c1-7-4-5-10(16-15-7)12-14-11(19-17-12)6-8(2)13-9(3)18/h4-5,8H,6H2,1-3H3,(H,13,18)
• InChIKey: GRKDORVCNLVZLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.758181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14454442
• LogD (pH = 7.4): 0.14456163
• Log P: 0.14456186
• 摩尔折射率: 80.3735 cm^3
• 极化性: 26.177824 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: 0.08
• LOG S: -2.48
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 4