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

• ChemBase编号: 717886
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: C1(CC(=O)N(Cc2noc(c2)C(C)C)C)N(C(C)C)CCNC1=O
• Canonical SMILES: CC(N1CCNC(=O)C1CC(=O)N(Cc1noc(c1)C(C)C)C)C
• InChI: InChI=1S/C17H28N4O3/c1-11(2)15-8-13(19-24-15)10-20(5)16(22)9-14-17(23)18-6-7-21(14)12(3)4/h8,11-12,14H,6-7,9-10H2,1-5H3,(H,18,23)
• InChIKey: FLGMTZQBZGFHGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.578795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.96645796
• LogD (pH = 7.4): 0.3750865
• Log P: 0.51165307
• 摩尔折射率: 91.8126 cm^3
• 极化性: 35.262333 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.82
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6