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

• ChemBase编号: 327930
• 分子式: C12H15N5O2
• 平均质量: 261.2798
• 单一同位素质量: 261.12257475
• SMILES: c1(nc(on1)CNC(=O)C(C)C)c1nnc(cc1)C
• Canonical SMILES: O=C(C(C)C)NCc1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C12H15N5O2/c1-7(2)12(18)13-6-10-14-11(17-19-10)9-5-4-8(3)15-16-9/h4-5,7H,6H2,1-3H3,(H,13,18)
• InChIKey: DJNASZMKMGZAKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.5052395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.728901
• LogD (pH = 7.4): 0.7289151
• Log P: 0.72891843
• 摩尔折射率: 80.4567 cm^3
• 极化性: 26.177135 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: 0.44
• LOG S: -1.48
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 4