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

• ChemBase编号: 474075
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(C(=O)N(C2CCCCC2)CC)noc(c1)CN1CCN(CC1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)CN1CCN(CC1)CC)C1CCCCC1
• InChI: InChI=1S/C19H32N4O2/c1-3-21-10-12-22(13-11-21)15-17-14-18(20-25-17)19(24)23(4-2)16-8-6-5-7-9-16/h14,16H,3-13,15H2,1-2H3
• InChIKey: SHNWMEUMIVSYME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0348172
• LogD (pH = 7.4): 1.6962043
• Log P: 2.243038
• 摩尔折射率: 100.9815 cm^3
• 极化性: 38.373024 Å^3
• 极化表面积: 52.82 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: 5
• 质子供体: 0
• Log P: 0.12
• LOG S: -3.15
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6