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

• ChemBase编号: 861344
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)NCC(c1ccccc1)O
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)NCC(c1ccccc1)O
• InChI: InChI=1S/C19H26N4O3/c1-2-22-8-10-23(11-9-22)14-16-12-17(21-26-16)19(25)20-13-18(24)15-6-4-3-5-7-15/h3-7,12,18,24H,2,8-11,13-14H2,1H3,(H,20,25)
• InChIKey: UDQORUROLUOMDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.176534
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3207263
• LogD (pH = 7.4): 0.4103579
• Log P: 0.9574215
• 摩尔折射率: 100.8971 cm^3
• 极化性: 38.269188 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: -0.87
• LOG S: -2.38
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 7