{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}[2-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 836453
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: n1c(noc1CNCCc1ncccc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)CNCCc1ccccn1
• InChI: InChI=1S/C17H18N4O/c1-13-6-2-3-8-15(13)17-20-16(22-21-17)12-18-11-9-14-7-4-5-10-19-14/h2-8,10,18H,9,11-12H2,1H3
• InChIKey: AMXFTDBUBLESHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}[2-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: {[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}[2-(pyridin-2-yl)ethyl]amine
• 别名: N-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-pyridin-2-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3047287
• LogD (pH = 7.4): 2.8936942
• Log P: 3.1811585
• 摩尔折射率: 96.3343 cm^3
• 极化性: 33.15157 Å^3
• 极化表面积: 63.84 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: 1.76
• LOG S: -0.54
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 6