2-[(4-benzylpiperazin-1-yl)methyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 327256
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)N(Cc1[nH]ncc1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1)Cc1ccn[nH]1
• InChI: InChI=1S/C21H26N6O2/c1-25(14-18-7-8-22-24-18)21(28)19-16-29-20(23-19)15-27-11-9-26(10-12-27)13-17-5-3-2-4-6-17/h2-8,16H,9-15H2,1H3,(H,22,24)
• InChIKey: OPIPCBXDTJPKSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-methyl-N-(2H-pyrazol-3-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-benzyl-1-piperazinyl)methyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.973777
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.99064475
• LogD (pH = 7.4): 0.6968606
• Log P: 1.1337941
• 摩尔折射率: 111.9771 cm^3
• 极化性: 42.201847 Å^3
• 极化表面积: 81.5 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: 1
• Log P: 1.0
• LOG S: -1.38
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 7