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

• ChemBase编号: 374011
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1c(noc1CNCc1n(cnc1)CC(C)C)c1c(C)cccc1
• Canonical SMILES: CC(Cn1cncc1CNCc1onc(n1)c1ccccc1C)C
• InChI: InChI=1S/C18H23N5O/c1-13(2)11-23-12-20-9-15(23)8-19-10-17-21-18(22-24-17)16-7-5-4-6-14(16)3/h4-7,9,12-13,19H,8,10-11H2,1-3H3
• InChIKey: QXATXBISUZCCBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2631423
• LogD (pH = 7.4): 3.1611927
• Log P: 3.2143536
• 摩尔折射率: 105.7872 cm^3
• 极化性: 36.377438 Å^3
• 极化表面积: 68.77 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: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -1.95
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 7