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

• ChemBase编号: 596537
• 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)NCCC(O)C
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)NCCC(O)C
• InChI: InChI=1S/C15H26N4O3/c1-3-18-6-8-19(9-7-18)11-13-10-14(17-22-13)15(21)16-5-4-12(2)20/h10,12,20H,3-9,11H2,1-2H3,(H,16,21)
• InChIKey: UPRBJLAYXDTDLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.215708
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6284468
• LogD (pH = 7.4): -0.8973586
• Log P: -0.35028392
• 摩尔折射率: 85.8985 cm^3
• 极化性: 32.390022 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: -2.11
• LOG S: -0.97
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 7