2-[(4-benzylpiperazin-1-yl)methyl]-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 334988
• 分子式: C20H25N7O2S
• 平均质量: 427.5232
• 单一同位素质量: 427.17904408
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)NCCSc1[nH]nnc1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)Cc1ccccc1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C20H25N7O2S/c28-20(21-6-11-30-19-12-22-25-24-19)17-15-29-18(23-17)14-27-9-7-26(8-10-27)13-16-4-2-1-3-5-16/h1-5,12,15H,6-11,13-14H2,(H,21,28)(H,22,24,25)
• InChIKey: YWASWVZXCGQDAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.2991595
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9790332
• LogD (pH = 7.4): 0.4925981
• Log P: 0.44814545
• 摩尔折射率: 117.2517 cm^3
• 极化性: 44.40657 Å^3
• 极化表面积: 103.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.97
• LOG S: -2.73
• 极化表面积: 103.18 Å^2
• 可自由旋转的化学键: 9