4-phenyl-2-[4-(5-propyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]pyrimidine

• ChemBase编号: 725781
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(noc(c1)CCC)C(=O)N1CCN(c2nc(c3ccccc3)ccn2)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCN(CC1)c1nccc(n1)c1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-2-6-17-15-19(24-28-17)20(27)25-11-13-26(14-12-25)21-22-10-9-18(23-21)16-7-4-3-5-8-16/h3-5,7-10,15H,2,6,11-14H2,1H3
• InChIKey: KKZNQNROXQUJSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-2-[4-(5-propyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 4-phenyl-2-[4-(5-propyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]pyrimidine
• 别名: 4-phenyl-2-{4-[(5-propylisoxazol-3-yl)carbonyl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7078242
• LogD (pH = 7.4): 3.714788
• Log P: 3.7148776
• 摩尔折射率: 108.1976 cm^3
• 极化性: 41.127556 Å^3
• 极化表面积: 75.36 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: 0
• Log P: 2.37
• LOG S: -3.98
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5