N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 570193
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: n1c(onc1CNC(=O)CN1CCN(c2ncccn2)CC1)c1ccccc1
• Canonical SMILES: O=C(CN1CCN(CC1)c1ncccn1)NCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N7O2/c27-17(14-25-9-11-26(12-10-25)19-20-7-4-8-21-19)22-13-16-23-18(28-24-16)15-5-2-1-3-6-15/h1-8H,9-14H2,(H,22,27)
• InChIKey: UDNFAXJMCFTRDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.451925
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3989987
• LogD (pH = 7.4): 1.6869893
• Log P: 1.6922337
• 摩尔折射率: 115.7915 cm^3
• 极化性: 39.57493 Å^3
• 极化表面积: 100.28 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: 7
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.42
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 6