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

• ChemBase编号: 353851
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)NC1CC(CC(C1)(C)C)(C)C
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)NC1CC(C)(C)CC(C1)(C)C
• InChI: InChI=1S/C21H36N4O2/c1-6-24-7-9-25(10-8-24)14-17-11-18(23-27-17)19(26)22-16-12-20(2,3)15-21(4,5)13-16/h11,16H,6-10,12-15H2,1-5H3,(H,22,26)
• InChIKey: NYGGEVIGELOOSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.337185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.55855095
• LogD (pH = 7.4): 2.2896342
• Log P: 2.8366864
• 摩尔折射率: 109.3836 cm^3
• 极化性: 42.05289 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.72
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5