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

• ChemBase编号: 597923
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: N1(C(=O)c2nocc2)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)c1ccon1)c1ccc(cc1)C
• InChI: InChI=1S/C16H17N3O3/c1-11-3-5-13(6-4-11)19-9-12(2)18(10-15(19)20)16(21)14-7-8-22-17-14/h3-8,12H,9-10H2,1-2H3
• InChIKey: RBAGFGWNMUTTGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2814865
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5564567
• LogD (pH = 7.4): 1.5564567
• Log P: 1.5564567
• 摩尔折射率: 80.9686 cm^3
• 极化性: 30.231153 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.03
• LOG S: -2.67
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2