3-methyl-1-(2-methylpropyl)-4-(1,2-oxazole-3-carbonyl)piperazin-2-one

• ChemBase编号: 412910
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: N1(C(=O)c2nocc2)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)c1ccon1)C
• InChI: InChI=1S/C13H19N3O3/c1-9(2)8-15-5-6-16(10(3)12(15)17)13(18)11-4-7-19-14-11/h4,7,9-10H,5-6,8H2,1-3H3
• InChIKey: HLLQUPMDSJPLOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methylpropyl)-4-(1,2-oxazole-3-carbonyl)piperazin-2-one
• IUPAC传统名: 3-methyl-1-(2-methylpropyl)-4-(1,2-oxazole-3-carbonyl)piperazin-2-one
• 别名: 1-isobutyl-4-(3-isoxazolylcarbonyl)-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.623669
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.78156924
• LogD (pH = 7.4): 0.78156924
• Log P: 0.78156924
• 摩尔折射率: 69.9691 cm^3
• 极化性: 26.288652 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.87
• LOG S: -1.7
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3