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

• ChemBase编号: 519079
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)NCC1CCOCC1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)Cc1ccccc1)NCC1CCOCC1
• InChI: InChI=1S/C22H30N4O3/c27-22(23-14-18-6-12-28-13-7-18)20-17-29-21(24-20)16-26-10-8-25(9-11-26)15-19-4-2-1-3-5-19/h1-5,17-18H,6-16H2,(H,23,27)
• InChIKey: ZDZJSBVRFCDKLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.243123
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.74123514
• LogD (pH = 7.4): 0.94618523
• Log P: 1.3832467
• 摩尔折射率: 112.1964 cm^3
• 极化性: 43.13026 Å^3
• 极化表面积: 70.84 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: 1.92
• LOG S: -2.03
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 7