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

• ChemBase编号: 590902
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)NCc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CNC(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H28N6O2/c1-2-28-9-8-23-20(28)14-24-22(29)19-17-30-21(25-19)16-27-12-10-26(11-13-27)15-18-6-4-3-5-7-18/h3-9,17H,2,10-16H2,1H3,(H,24,29)
• InChIKey: FOSCEKZUYFSUOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.157873
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.440722
• LogD (pH = 7.4): 0.767206
• Log P: 1.2211133
• 摩尔折射率: 115.4426 cm^3
• 极化性: 43.967705 Å^3
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.47
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 7