1-(3-methylpyridin-2-yl)-4-(5-phenyl-1,2-oxazole-3-carbonyl)piperazine

• ChemBase编号: 532856
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C20H20N4O2/c1-15-6-5-9-21-19(15)23-10-12-24(13-11-23)20(25)17-14-18(26-22-17)16-7-3-2-4-8-16/h2-9,14H,10-13H2,1H3
• InChIKey: AGRMGOHVTZJRJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-2-yl)-4-(5-phenyl-1,2-oxazole-3-carbonyl)piperazine
• IUPAC传统名: 1-(3-methylpyridin-2-yl)-4-(5-phenyl-1,2-oxazole-3-carbonyl)piperazine
• 别名: 1-(3-methylpyridin-2-yl)-4-[(5-phenylisoxazol-3-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0581582
• LogD (pH = 7.4): 3.1022398
• Log P: 3.2173066
• 摩尔折射率: 100.7599 cm^3
• 极化性: 38.34572 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.53
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3