2-(4-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrazine

• ChemBase编号: 827793
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(nc(c(o1)C)CN1CCN(c2nccnc2)CC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1oc(c(n1)CN1CCN(CC1)c1cnccn1)C
• InChI: InChI=1S/C21H25N5O2/c1-3-27-19-7-5-4-6-17(19)21-24-18(16(2)28-21)15-25-10-12-26(13-11-25)20-14-22-8-9-23-20/h4-9,14H,3,10-13,15H2,1-2H3
• InChIKey: BQGVLTMCWVFPSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrazine
• IUPAC传统名: 2-(4-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrazine
• 别名: 2-(4-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-piperazinyl)pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.29282
• LogD (pH = 7.4): 2.2158225
• Log P: 2.2588265
• 摩尔折射率: 118.7993 cm^3
• 极化性: 41.654636 Å^3
• 极化表面积: 67.52 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: 6
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.4
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 4