N-ethyl-N-(2-methylprop-2-en-1-yl)-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 671540
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(nc(oc1)CN1CCN(CC1)C/C=C/c1ccccc1)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)CN1CCN(CC1)C/C=C/c1ccccc1)CC(=C)C
• InChI: InChI=1S/C24H32N4O2/c1-4-28(17-20(2)3)24(29)22-19-30-23(25-22)18-27-15-13-26(14-16-27)12-8-11-21-9-6-5-7-10-21/h5-11,19H,2,4,12-18H2,1,3H3/b11-8+
• InChIKey: YWDZLEIAMQMMKV-DHZHZOJOSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(2-methylprop-2-en-1-yl)-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-ethyl-N-(2-methylprop-2-en-1-yl)-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carboxamide
• 别名: N-ethyl-N-(2-methyl-2-propen-1-yl)-2-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4781636
• LogD (pH = 7.4): 2.9347203
• Log P: 3.1264706
• 摩尔折射率: 122.3115 cm^3
• 极化性: 46.44127 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -2.01
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 8