2-[(4-benzylpiperazin-1-yl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 731912
• 分子式: C22H26N6O2
• 平均质量: 406.48084
• 单一同位素质量: 406.2117241
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H26N6O2/c1-17-11-24-19(12-23-17)13-25-22(29)20-16-30-21(26-20)15-28-9-7-27(8-10-28)14-18-5-3-2-4-6-18/h2-6,11-12,16H,7-10,13-15H2,1H3,(H,25,29)
• InChIKey: PYVHCYUQHGCJDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-benzyl-1-piperazinyl)methyl]-N-[(5-methyl-2-pyrazinyl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.065939
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6610324
• LogD (pH = 7.4): 0.02638872
• Log P: 0.46343014
• 摩尔折射率: 113.271 cm^3
• 极化性: 43.52334 Å^3
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.59
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 7