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

• ChemBase编号: 777637
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)CC(C)C)C)nc(oc1C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)c1nc(oc1C)C)C
• InChI: InChI=1S/C15H23N3O3/c1-9(2)8-17-6-7-18(10(3)14(17)19)15(20)13-11(4)21-12(5)16-13/h9-10H,6-8H2,1-5H3
• InChIKey: RISGNVUDXWFCJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethyl-1,3-oxazole-4-carbonyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-(dimethyl-1,3-oxazole-4-carbonyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.623667
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.68154114
• LogD (pH = 7.4): 0.6815413
• Log P: 0.6815413
• 摩尔折射率: 78.8269 cm^3
• 极化性: 29.796001 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: -0.68
• LOG S: -2.07
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3