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

• ChemBase编号: 499183
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(C(=O)N2CCN(c3nc(cnc3C)C)CC2)cc(no1)CC(c1ccccc1)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)C(=O)c1onc(c1)CC(c1ccccc1)C)C
• InChI: InChI=1S/C23H27N5O2/c1-16(19-7-5-4-6-8-19)13-20-14-21(30-26-20)23(29)28-11-9-27(10-12-28)22-18(3)24-15-17(2)25-22/h4-8,14-16H,9-13H2,1-3H3
• InChIKey: ZODSWSGRYUTPGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-{4-[3-(2-phenylpropyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl}pyrazine
• IUPAC传统名: 2,5-dimethyl-3-{4-[3-(2-phenylpropyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl}pyrazine
• 别名: 2,5-dimethyl-3-(4-{[3-(2-phenylpropyl)-5-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): 2.41261
• LogD (pH = 7.4): 2.4131682
• Log P: 2.4131753
• 摩尔折射率: 116.4436 cm^3
• 极化性: 43.233574 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: 2.34
• LOG S: -5.84
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5