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

• ChemBase编号: 529744
• 分子式: C12H19N5O
• 平均质量: 249.31216
• 单一同位素质量: 249.15896025
• SMILES: n1c(noc1CC(C)C)CN(Cc1ncc[nH]1)C
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C12H19N5O/c1-9(2)6-12-15-11(16-18-12)8-17(3)7-10-13-4-5-14-10/h4-5,9H,6-8H2,1-3H3,(H,13,14)
• InChIKey: BSTKSNVWGKRXLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8489525
• LogD (pH = 7.4): 1.4914845
• Log P: 1.5174435
• 摩尔折射率: 69.8391 cm^3
• 极化性: 26.198278 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -0.56
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6