5-[(4-ethylpiperazin-1-yl)methyl]-N-[2-(1,3-thiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 837525
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)NCCc1nccs1
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)NCCc1nccs1
• InChI: InChI=1S/C16H23N5O2S/c1-2-20-6-8-21(9-7-20)12-13-11-14(19-23-13)16(22)18-4-3-15-17-5-10-24-15/h5,10-11H,2-4,6-9,12H2,1H3,(H,18,22)
• InChIKey: FYBDHSVXHYURPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-ethylpiperazin-1-yl)methyl]-N-[2-(1,3-thiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-ethylpiperazin-1-yl)methyl]-N-[2-(1,3-thiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-ethylpiperazin-1-yl)methyl]-N-[2-(1,3-thiazol-2-yl)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.211963
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7218171
• LogD (pH = 7.4): 0.009650147
• Log P: 0.5567284
• 摩尔折射率: 94.1694 cm^3
• 极化性: 35.47439 Å^3
• 极化表面积: 74.5 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: 1
• Log P: -0.85
• LOG S: -2.33
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 7