4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 780905
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C)C
• InChI: InChI=1S/C18H21N3O3/c1-4-15-17(13(3)24-19-15)18(23)20-9-10-21(16(22)11-20)14-7-5-12(2)6-8-14/h5-8H,4,9-11H2,1-3H3
• InChIKey: HSCWBQMQVOUOHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.294875
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7854918
• LogD (pH = 7.4): 1.7854985
• Log P: 1.7854987
• 摩尔折射率: 91.2899 cm^3
• 极化性: 33.7417 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: 0.93
• LOG S: -2.38
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3