N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 520815
• 分子式: C23H28N6O2
• 平均质量: 420.50742
• 单一同位素质量: 420.22737417
• SMILES: c1(nc(oc1)CN1CCN(CC1)C/C=C/c1ccccc1)C(=O)NCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CNC(=O)c1coc(n1)CN1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H28N6O2/c1-27-16-20(15-25-27)14-24-23(30)21-18-31-22(26-21)17-29-12-10-28(11-13-29)9-5-8-19-6-3-2-4-7-19/h2-8,15-16,18H,9-14,17H2,1H3,(H,24,30)/b8-5+
• InChIKey: OMTGUKQUQPPZHY-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(1-methylpyrazol-4-yl)methyl]-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carboxamide
• 别名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.126353
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07511548
• LogD (pH = 7.4): 1.5318741
• Log P: 1.7237086
• 摩尔折射率: 132.7375 cm^3
• 极化性: 45.63241 Å^3
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.53
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 8