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

• ChemBase编号: 547318
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: c1(nc(on1)CN(c1ccccc1)C)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)CN(c1ccccc1)C
• InChI: InChI=1S/C15H15N5O/c1-11-8-9-13(18-17-11)15-16-14(21-19-15)10-20(2)12-6-4-3-5-7-12/h3-9H,10H2,1-2H3
• InChIKey: BYSAQRKPEUZYQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4620438
• LogD (pH = 7.4): 2.462061
• Log P: 2.4620612
• 摩尔折射率: 92.3793 cm^3
• 极化性: 30.130623 Å^3
• 极化表面积: 67.94 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: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.39
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4