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

• ChemBase编号: 454521
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)NC(CO)(C)C
• Canonical SMILES: OCC(NC(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1)(C)C
• InChI: InChI=1S/C20H28N4O3/c1-20(2,15-25)22-19(26)17-14-27-18(21-17)13-24-10-8-23(9-11-24)12-16-6-4-3-5-7-16/h3-7,14,25H,8-13,15H2,1-2H3,(H,22,26)
• InChIKey: XMIMZLVKURVOFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4650955
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1559248
• LogD (pH = 7.4): 0.53148186
• Log P: 0.9685095
• 摩尔折射率: 104.2522 cm^3
• 极化性: 40.105145 Å^3
• 极化表面积: 81.84 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: 6
• 质子供体: 2
• Log P: 1.81
• LOG S: -1.62
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 7