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

• ChemBase编号: 396435
• 分子式: C14H24N4O3
• 平均质量: 296.36536
• 单一同位素质量: 296.18484065
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1noc(c1)CN1CCN(CC1)CC
• InChI: InChI=1S/C14H24N4O3/c1-3-17-5-7-18(8-6-17)11-12-10-13(16-21-12)14(19)15-4-9-20-2/h10H,3-9,11H2,1-2H3,(H,15,19)
• InChIKey: SKOWRZVETBVBNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.189292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4618433
• LogD (pH = 7.4): -0.7307582
• Log P: -0.18369219
• 摩尔折射率: 81.3655 cm^3
• 极化性: 30.627346 Å^3
• 极化表面积: 70.84 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: 1
• Log P: -2.03
• LOG S: -0.94
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 7