5-methyl-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 461458
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(noc(c1)C)C(=O)NCc1c(N2CCN(c3ncccc3)CC2)nccc1
• Canonical SMILES: Cc1onc(c1)C(=O)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C20H22N6O2/c1-15-13-17(24-28-15)20(27)23-14-16-5-4-8-22-19(16)26-11-9-25(10-12-26)18-6-2-3-7-21-18/h2-8,13H,9-12,14H2,1H3,(H,23,27)
• InChIKey: VOSHHZQITAYDSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-methyl-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)-1,2-oxazole-3-carboxamide
• 别名: 5-methyl-N-({2-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinyl}methyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.361217
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.77509123
• LogD (pH = 7.4): 2.2568898
• Log P: 2.3218462
• 摩尔折射率: 108.1558 cm^3
• 极化性: 39.09343 Å^3
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -5.48
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 5