ethyl(methyl){1-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propyl}amine

• ChemBase编号: 758639
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: n1c(noc1C(N(CC)C)CC)c1nnc(cc1)C
• Canonical SMILES: CCC(c1onc(n1)c1ccc(nn1)C)N(CC)C
• InChI: InChI=1S/C13H19N5O/c1-5-11(18(4)6-2)13-14-12(17-19-13)10-8-7-9(3)15-16-10/h7-8,11H,5-6H2,1-4H3
• InChIKey: AHJHZBWRNFVFJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5965627
• LogD (pH = 7.4): 1.1713192
• Log P: 1.8332858
• 摩尔折射率: 85.6473 cm^3
• 极化性: 28.290125 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.09
• LOG S: -1.88
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5