2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]acetamide

• ChemBase编号: 491970
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1noc(c1)c1ccccc1)CC(C)(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(C)(C)C)NCc1noc(c1)c1ccccc1
• InChI: InChI=1S/C21H28N4O3/c1-21(2,3)14-25-10-9-22-20(27)17(25)12-19(26)23-13-16-11-18(28-24-16)15-7-5-4-6-8-15/h4-8,11,17H,9-10,12-14H2,1-3H3,(H,22,27)(H,23,26)
• InChIKey: ZSSFPJRNUWRYNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]acetamide
• 别名: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-[(5-phenyl-3-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.799434
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.057298984
• LogD (pH = 7.4): 1.4154404
• Log P: 1.6170679
• 摩尔折射率: 106.7592 cm^3
• 极化性: 42.57462 Å^3
• 极化表面积: 87.47 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: 5
• 质子供体: 2
• Log P: 3.09
• LOG S: -2.16
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 7