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

• ChemBase编号: 579993
• 分子式: C17H30N4O3
• 平均质量: 338.4451
• 单一同位素质量: 338.23179084
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)N[C@@H](C(C)(C)C)CO
• Canonical SMILES: OC[C@H](C(C)(C)C)NC(=O)c1noc(c1)CN1CCN(CC1)CC
• InChI: InChI=1S/C17H30N4O3/c1-5-20-6-8-21(9-7-20)11-13-10-14(19-24-13)16(23)18-15(12-22)17(2,3)4/h10,15,22H,5-9,11-12H2,1-4H3,(H,18,23)/t15-/m1/s1
• InChIKey: IQOBRPBCUBVVOG-OAHLLOKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.303866
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.422868
• LogD (pH = 7.4): 0.3082113
• Log P: 0.8552524
• 摩尔折射率: 94.4268 cm^3
• 极化性: 36.059044 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: -0.96
• LOG S: -2.16
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 7