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

• ChemBase编号: 606787
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)C(=O)c1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C20H21N5O2/c1-14-13-21-15(2)19(22-14)24-8-10-25(11-9-24)20(26)17-12-18(27-23-17)16-6-4-3-5-7-16/h3-7,12-13H,8-11H2,1-2H3
• InChIKey: ZNQLDBOFCGCYEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-[4-(5-phenyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]pyrazine
• IUPAC传统名: 2,5-dimethyl-3-[4-(5-phenyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]pyrazine
• 别名: 2,5-dimethyl-3-{4-[(5-phenyl-3-isoxazolyl)carbonyl]-1-piperazinyl}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7483888
• LogD (pH = 7.4): 1.7489462
• Log P: 1.7489532
• 摩尔折射率: 102.7448 cm^3
• 极化性: 39.21776 Å^3
• 极化表面积: 75.36 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: 5
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.56
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3