N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 538181
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(no1)CC(C)C)C(C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCc1onc(c1)CC(C)C
• InChI: InChI=1S/C17H28N4O3/c1-11(2)7-13-8-14(24-20-13)10-19-16(22)9-15-17(23)18-5-6-21(15)12(3)4/h8,11-12,15H,5-7,9-10H2,1-4H3,(H,18,23)(H,19,22)
• InChIKey: ZLESTUZCKKXQHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: N-[(3-isobutylisoxazol-5-yl)methyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.282085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.86581
• LogD (pH = 7.4): 0.4689731
• Log P: 0.6029435
• 摩尔折射率: 91.5383 cm^3
• 极化性: 35.26053 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: 1.63
• LOG S: -3.05
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 7