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

• ChemBase编号: 314373
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)NCc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CNC(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C24H28N4O2/c1-19-6-5-9-21(14-19)15-25-24(29)22-18-30-23(26-22)17-28-12-10-27(11-13-28)16-20-7-3-2-4-8-20/h2-9,14,18H,10-13,15-17H2,1H3,(H,25,29)
• InChIKey: JSYCDWZFSFOEIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-benzyl-1-piperazinyl)methyl]-N-(3-methylbenzyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.221248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0748993
• LogD (pH = 7.4): 2.7623105
• Log P: 3.1993544
• 摩尔折射率: 118.5567 cm^3
• 极化性: 45.310524 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.13
• LOG S: -3.49
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 7