2-[(4-benzylpiperazin-1-yl)methyl]-N,N-bis(prop-2-en-1-yl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 845635
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1)CC=C
• InChI: InChI=1S/C22H28N4O2/c1-3-10-26(11-4-2)22(27)20-18-28-21(23-20)17-25-14-12-24(13-15-25)16-19-8-6-5-7-9-19/h3-9,18H,1-2,10-17H2
• InChIKey: URXGITSQIJMJIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-benzylpiperazin-1-yl)methyl]-N,N-bis(prop-2-en-1-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(4-benzylpiperazin-1-yl)methyl]-N,N-bis(prop-2-en-1-yl)-1,3-oxazole-4-carboxamide
• 别名: N,N-diallyl-2-[(4-benzyl-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): 0.52338046
• LogD (pH = 7.4): 2.2107306
• Log P: 2.6476355
• 摩尔折射率: 112.125 cm^3
• 极化性: 42.678387 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: 2.26
• LOG S: -1.2
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 9