N-{3-methyl-4-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}acetamide

• ChemBase编号: 749113
• 分子式: C15H13N5O2
• 平均质量: 295.29602
• 单一同位素质量: 295.10692468
• SMILES: n1c(noc1c1c(cc(NC(=O)C)cc1)C)c1nnccc1
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C15H13N5O2/c1-9-8-11(17-10(2)21)5-6-12(9)15-18-14(20-22-15)13-4-3-7-16-19-13/h3-8H,1-2H3,(H,17,21)
• InChIKey: ODLGHPZJVVBHNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.047963
• LogD (pH = 7.4): 2.0479643
• Log P: 2.0479646
• 摩尔折射率: 104.4254 cm^3
• 极化性: 30.878872 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.669492

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.94
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 3