N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide

• ChemBase编号: 674409
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C1(C(=O)NCCN1CCCc1ccccc1)CC(=O)NCc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CNC(=O)CC1N(CCCc2ccccc2)CCNC1=O
• InChI: InChI=1S/C21H28N4O3/c1-2-17-13-18(28-24-17)15-23-20(26)14-19-21(27)22-10-12-25(19)11-6-9-16-7-4-3-5-8-16/h3-5,7-8,13,19H,2,6,9-12,14-15H2,1H3,(H,22,27)(H,23,26)
• InChIKey: VLKDDBDZKWJWGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.349201
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.08685599
• LogD (pH = 7.4): 1.4217237
• Log P: 1.5556757
• 摩尔折射率: 107.1899 cm^3
• 极化性: 41.071766 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.34
• LOG S: -2.56
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 8