ethyl(1H-imidazol-2-ylmethyl){[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine

• ChemBase编号: 843164
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: n1c(noc1CC(C)C)CN(Cc1ncc[nH]1)CC
• Canonical SMILES: CCN(Cc1ncc[nH]1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C13H21N5O/c1-4-18(8-11-14-5-6-15-11)9-12-16-13(19-17-12)7-10(2)3/h5-6,10H,4,7-9H2,1-3H3,(H,14,15)
• InChIKey: RZKXBCULEQSMSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl(1H-imidazol-2-ylmethyl){[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine
• IUPAC传统名: ethyl(1H-imidazol-2-ylmethyl){[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine
• 别名: N-(1H-imidazol-2-ylmethyl)-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine

理论计算性质

JChem

• Acid pKa: 12.6181555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.196745
• LogD (pH = 7.4): 1.8411762
• Log P: 1.8672277
• 摩尔折射率: 74.5877 cm^3
• 极化性: 28.034224 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -1.11
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 7