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

• ChemBase编号: 435638
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: C(C1N(CC(C)(C)C)CCNC1=O)C(=O)N(Cc1nocc1)C
• Canonical SMILES: CN(C(=O)CC1N(CCNC1=O)CC(C)(C)C)Cc1ccon1
• InChI: InChI=1S/C16H26N4O3/c1-16(2,3)11-20-7-6-17-15(22)13(20)9-14(21)19(4)10-12-5-8-23-18-12/h5,8,13H,6-7,9-11H2,1-4H3,(H,17,22)
• InChIKey: MLQNAOVBWCCFGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4032487
• LogD (pH = 7.4): 0.070941865
• Log P: 0.27351758
• 摩尔折射率: 86.6422 cm^3
• 极化性: 33.50469 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
• Acid pKa: 13.786748

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: 0.18
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6