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

• ChemBase编号: 343583
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)NCc1ncncc1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)Cc1ccccc1)NCc1ccncn1
• InChI: InChI=1S/C21H24N6O2/c28-21(23-12-18-6-7-22-16-24-18)19-15-29-20(25-19)14-27-10-8-26(9-11-27)13-17-4-2-1-3-5-17/h1-7,15-16H,8-14H2,(H,23,28)
• InChIKey: QLILUGNTDOOLLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.067644
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2805762
• LogD (pH = 7.4): 0.40685284
• Log P: 0.8438944
• 摩尔折射率: 109.6576 cm^3
• 极化性: 41.763165 Å^3
• 极化表面积: 87.39 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: 7
• 质子供体: 1
• Log P: 1.18
• LOG S: -1.85
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 7