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

• ChemBase编号: 551999
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)Cc1ccccc1)NCc1ccccc1
• InChI: InChI=1S/C23H26N4O2/c28-23(24-15-19-7-3-1-4-8-19)21-18-29-22(25-21)17-27-13-11-26(12-14-27)16-20-9-5-2-6-10-20/h1-10,18H,11-17H2,(H,24,28)
• InChIKey: WKVDLWUVSSKRJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.217936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5614779
• LogD (pH = 7.4): 2.248889
• Log P: 2.6859329
• 摩尔折射率: 113.5155 cm^3
• 极化性: 43.545547 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: 3.63
• LOG S: -2.93
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 7