N-[1-(1H-imidazol-2-yl)ethyl]-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase编号: 632882
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(NC(c2ncc[nH]2)C)cc1
• Canonical SMILES: CC(c1ncc[nH]1)Nc1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C21H22N6O/c1-15(20-22-12-13-23-20)25-18-11-10-17(14-24-18)21-26-19(27-28-21)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-15H,5,8-9H2,1H3,(H,22,23)(H,24,25)
• InChIKey: JBWXFLLYDHUAHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-2-yl)ethyl]-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: N-[1-(1H-imidazol-2-yl)ethyl]-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• 别名: N-[1-(1H-imidazol-2-yl)ethyl]-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 12.54079
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.490585
• LogD (pH = 7.4): 4.190254
• Log P: 4.213592
• 摩尔折射率: 120.0627 cm^3
• 极化性: 41.009724 Å^3
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.75
• LOG S: -5.13
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 8