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

• ChemBase编号: 759650
• 分子式: C12H19N5O
• 平均质量: 249.31216
• 单一同位素质量: 249.15896025
• SMILES: n1c(onc1CC)CN(Cc1n(cnc1)C)CC
• Canonical SMILES: CCN(Cc1cncn1C)Cc1onc(n1)CC
• InChI: InChI=1S/C12H19N5O/c1-4-11-14-12(18-15-11)8-17(5-2)7-10-6-13-9-16(10)3/h6,9H,4-5,7-8H2,1-3H3
• InChIKey: DSENUBGYVIKEMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.23643163
• LogD (pH = 7.4): 1.0065945
• Log P: 1.054023
• 摩尔折射率: 70.8853 cm^3
• 极化性: 26.118296 Å^3
• 极化表面积: 59.98 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: 0
• Log P: 0.48
• LOG S: -0.42
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6