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

• ChemBase编号: 745224
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: n1c(onc1COC)CN(Cc1nc([nH]c1)CCCC)CC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN(Cc1onc(n1)COC)CC
• InChI: InChI=1S/C15H25N5O2/c1-4-6-7-13-16-8-12(17-13)9-20(5-2)10-15-18-14(11-21-3)19-22-15/h8H,4-7,9-11H2,1-3H3,(H,16,17)
• InChIKey: KHUMHNLWVXOJJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286463
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.81831366
• LogD (pH = 7.4): 1.87546
• Log P: 1.9506941
• 摩尔折射率: 85.685 cm^3
• 极化性: 32.418976 Å^3
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.09
• LOG S: -1.36
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 10