5-[(4-ethylpiperazin-1-yl)methyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 863450
• 分子式: C16H28N4O3
• 平均质量: 324.41852
• 单一同位素质量: 324.21614078
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)N[C@@H](C(C)C)CO
• Canonical SMILES: OC[C@H](C(C)C)NC(=O)c1noc(c1)CN1CCN(CC1)CC
• InChI: InChI=1S/C16H28N4O3/c1-4-19-5-7-20(8-6-19)10-13-9-14(18-23-13)16(22)17-15(11-21)12(2)3/h9,12,15,21H,4-8,10-11H2,1-3H3,(H,17,22)/t15-/m1/s1
• InChIKey: OTZIZRLNDSMKBV-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-ethylpiperazin-1-yl)methyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-ethylpiperazin-1-yl)methyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-ethylpiperazin-1-yl)methyl]-N-[(1S)-1-(hydroxymethyl)-2-methylpropyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.307004
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8008703
• LogD (pH = 7.4): -0.06979063
• Log P: 0.47725156
• 摩尔折射率: 90.0287 cm^3
• 极化性: 34.22396 Å^3
• 极化表面积: 81.84 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: 6
• 质子供体: 2
• Log P: -1.31
• LOG S: -1.76
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 7