5-ethyl-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}-1,2-oxazole-4-carboxamide

• ChemBase编号: 534115
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(C(=O)NCC2(N3CCN(CC3)C)CCCCC2)c(onc1)CC
• Canonical SMILES: CCc1oncc1C(=O)NCC1(CCCCC1)N1CCN(CC1)C
• InChI: InChI=1S/C18H30N4O2/c1-3-16-15(13-20-24-16)17(23)19-14-18(7-5-4-6-8-18)22-11-9-21(2)10-12-22/h13H,3-12,14H2,1-2H3,(H,19,23)
• InChIKey: XRCUXKVFVTVVIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}-1,2-oxazole-4-carboxamide
• IUPAC传统名: 5-ethyl-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}-1,2-oxazole-4-carboxamide
• 别名: 5-ethyl-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.186836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9941019
• LogD (pH = 7.4): 0.7784654
• Log P: 1.7229947
• 摩尔折射率: 96.1218 cm^3
• 极化性: 36.456963 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.42
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5