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

• ChemBase编号: 641100
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C1(CC(=O)N(Cc2noc(c2)c2ccccc2)C)N(C(C)C)CCNC1=O
• Canonical SMILES: CC(N1CCNC(=O)C1CC(=O)N(Cc1noc(c1)c1ccccc1)C)C
• InChI: InChI=1S/C20H26N4O3/c1-14(2)24-10-9-21-20(26)17(24)12-19(25)23(3)13-16-11-18(27-22-16)15-7-5-4-6-8-15/h4-8,11,14,17H,9-10,12-13H2,1-3H3,(H,21,26)
• InChIKey: ROFVENZQJZFGJI-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-phenyl-1,2-oxazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]acetamide
• 别名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-methyl-N-[(5-phenylisoxazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.949356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.481985
• LogD (pH = 7.4): 0.8565032
• Log P: 0.991823
• 摩尔折射率: 102.681 cm^3
• 极化性: 40.73313 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: 2.26
• LOG S: -3.83
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6