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

• ChemBase编号: 632345
• 分子式: C15H26N4O3
• 平均质量: 310.39194
• 单一同位素质量: 310.20049071
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)N(CC(O)C)C
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)N(CC(O)C)C
• InChI: InChI=1S/C15H26N4O3/c1-4-18-5-7-19(8-6-18)11-13-9-14(16-22-13)15(21)17(3)10-12(2)20/h9,12,20H,4-8,10-11H2,1-3H3
• InChIKey: XKBZBICWNHWOJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.268568
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4644637
• LogD (pH = 7.4): -0.73343253
• Log P: -0.18656759
• 摩尔折射率: 85.9298 cm^3
• 极化性: 32.389973 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -2.75
• LOG S: -0.42
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 6