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

• ChemBase编号: 505753
• 分子式: C12H19N5O2
• 平均质量: 265.31156
• 单一同位素质量: 265.15387487
• SMILES: n1c(onc1COC)CN(Cc1c(nc[nH]1)C)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1[nH]cnc1C)CC
• InChI: InChI=1S/C12H19N5O2/c1-4-17(5-10-9(2)13-8-14-10)6-12-15-11(7-18-3)16-19-12/h8H,4-7H2,1-3H3,(H,13,14)
• InChIKey: OLNUJRROEMFGNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055366
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9587155
• LogD (pH = 7.4): 0.08411467
• Log P: 0.14062428
• 摩尔折射率: 72.4066 cm^3
• 极化性: 26.92157 Å^3
• 极化表面积: 80.07 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: 6
• 质子供体: 1
• Log P: -0.55
• LOG S: -0.96
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 7