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

• ChemBase编号: 765470
• 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)N(CC(O)C)C
• Canonical SMILES: CC(CN(C(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1)C)O
• InChI: InChI=1S/C20H28N4O3/c1-16(25)12-22(2)20(26)18-15-27-19(21-18)14-24-10-8-23(9-11-24)13-17-6-4-3-5-7-17/h3-7,15-16,25H,8-14H2,1-2H3
• InChIKey: RTHXPQKUWUXHMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.268569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.212707
• LogD (pH = 7.4): 0.4746633
• Log P: 0.9116089
• 摩尔折射率: 104.5107 cm^3
• 极化性: 40.105057 Å^3
• 极化表面积: 73.05 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: -1.08
• LOG S: -2.3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 7