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

• ChemBase编号: 851094
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C18H24N4O3/c23-11-6-19-18(24)16-14-25-17(20-16)13-22-9-7-21(8-10-22)12-15-4-2-1-3-5-15/h1-5,14,23H,6-13H2,(H,19,24)
• InChIKey: WAEQEQAXQHZUKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8531147
• LogD (pH = 7.4): -0.16569781
• Log P: 0.2713578
• 摩尔折射率: 95.1952 cm^3
• 极化性: 36.429688 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
• Acid pKa: 12.216827

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.86
• LOG S: -2.29
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 7