N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 577789
• 分子式: C23H32N4O3S
• 平均质量: 444.59018
• 单一同位素质量: 444.2195119
• SMILES: c1(nc(oc1)CN1CCN(CC1)C/C=C/c1ccccc1)C(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)c1coc(n1)CN1CCN(CC1)C/C=C/c1ccccc1)CO
• InChI: InChI=1S/C23H32N4O3S/c1-31-15-9-20(17-28)24-23(29)21-18-30-22(25-21)16-27-13-11-26(12-14-27)10-5-8-19-6-3-2-4-7-19/h2-8,18,20,28H,9-17H2,1H3,(H,24,29)/b8-5+/t20-/m0/s1
• InChIKey: KUDZDOQLNAFSDF-FKIZTMCRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carboxamide
• 别名: N-[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]-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: 12.334999
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3007691
• LogD (pH = 7.4): 1.7574478
• Log P: 1.9492769
• 摩尔折射率: 127.0213 cm^3
• 极化性: 48.518417 Å^3
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.28
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 10