N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 400972
• 分子式: C21H25N7O3
• 平均质量: 423.4683
• 单一同位素质量: 423.2018877
• SMILES: c1(nc(oc1)CN1CCN(CC1)C/C=C/c1ccccc1)C(=O)NCc1[nH]c(=O)[nH]n1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)C/C=C/c1ccccc1)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C21H25N7O3/c29-20(22-13-18-24-21(30)26-25-18)17-15-31-19(23-17)14-28-11-9-27(10-12-28)8-4-7-16-5-2-1-3-6-16/h1-7,15H,8-14H2,(H,22,29)(H2,24,25,26,30)/b7-4+
• InChIKey: AYKZZTZKFNQORJ-QPJJXVBHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-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-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carboxamide
• 别名: N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.436285
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.9354546
• LogD (pH = 7.4): 0.484688
• Log P: 0.5274839
• 摩尔折射率: 115.828 cm^3
• 极化性: 43.53879 Å^3
• 极化表面积: 115.1 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: 3
• Log P: -1.3
• LOG S: -2.49
• 极化表面积: 123.15 Å^2
• 可自由旋转的化学键: 8