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

• ChemBase编号: 650012
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)NC(CCC(C)C)C
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)NC(CCC(C)C)C
• InChI: InChI=1S/C18H32N4O2/c1-5-21-8-10-22(11-9-21)13-16-12-17(20-24-16)18(23)19-15(4)7-6-14(2)3/h12,14-15H,5-11,13H2,1-4H3,(H,19,23)
• InChIKey: WFPYBNOAZPQLRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.340943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.057208132
• LogD (pH = 7.4): 1.7882917
• Log P: 2.335345
• 摩尔折射率: 97.764 cm^3
• 极化性: 37.25881 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.32
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 8