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

• ChemBase编号: 396280
• 分子式: C12H19N5O
• 平均质量: 249.31216
• 单一同位素质量: 249.15896025
• SMILES: c1(nnc(o1)CC)CN(Cc1nc([nH]c1)C)CC
• Canonical SMILES: CCN(Cc1nnc(o1)CC)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C12H19N5O/c1-4-11-15-16-12(18-11)8-17(5-2)7-10-6-13-9(3)14-10/h6H,4-5,7-8H2,1-3H3,(H,13,14)
• InChIKey: NPMLCBGOYVOBMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442429
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.235641
• LogD (pH = 7.4): -0.14199188
• Log P: -0.039802995
• 摩尔折射率: 70.1554 cm^3
• 极化性: 26.122038 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: 0.32
• LOG S: -1.59
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6