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

• ChemBase编号: 824714
• 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)NCC(O)C
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)NCC(O)C
• InChI: InChI=1S/C14H24N4O3/c1-3-17-4-6-18(7-5-17)10-12-8-13(16-21-12)14(20)15-9-11(2)19/h8,11,19H,3-7,9-10H2,1-2H3,(H,15,20)
• InChIKey: NUKAUDAZOLNIEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1857195
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6883934
• LogD (pH = 7.4): -0.9573086
• Log P: -0.41024366
• 摩尔折射率: 81.0331 cm^3
• 极化性: 30.557383 Å^3
• 极化表面积: 81.84 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: 2
• Log P: -2.19
• LOG S: -0.8
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 6