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

• ChemBase编号: 698002
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: n1c(onc1CC(C)C)CN(Cc1c(nc[nH]1)C)C
• Canonical SMILES: CN(Cc1[nH]cnc1C)Cc1onc(n1)CC(C)C
• InChI: InChI=1S/C13H21N5O/c1-9(2)5-12-16-13(19-17-12)7-18(4)6-11-10(3)14-8-15-11/h8-9H,5-7H2,1-4H3,(H,14,15)
• InChIKey: ICPVYBZDIHISOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3741051
• LogD (pH = 7.4): 1.3445632
• Log P: 1.39755
• 摩尔折射率: 74.9811 cm^3
• 极化性: 27.958738 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: 0.87
• LOG S: -0.86
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6