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

• ChemBase编号: 529547
• 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)NCCc1c[nH]nc1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)C/C=C/c1ccccc1)NCCc1c[nH]nc1
• InChI: InChI=1S/C23H28N6O2/c30-23(24-9-8-20-15-25-26-16-20)21-18-31-22(27-21)17-29-13-11-28(12-14-29)10-4-7-19-5-2-1-3-6-19/h1-7,15-16,18H,8-14,17H2,(H,24,30)(H,25,26)/b7-4+
• InChIKey: GDHDHEKQRNTNFM-QPJJXVBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.238602
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.24000774
• LogD (pH = 7.4): 1.696848
• Log P: 1.8886938
• 摩尔折射率: 122.2765 cm^3
• 极化性: 45.714508 Å^3
• 极化表面积: 90.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.33
• 极化表面积: 90.29 Å^2
• 可自由旋转的化学键: 9