1-(4-methylphenyl)-4-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperazin-2-one

• ChemBase编号: 595782
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C18H21N3O3/c1-12(2)16-10-15(19-24-16)18(23)20-8-9-21(17(22)11-20)14-6-4-13(3)5-7-14/h4-7,10,12H,8-9,11H2,1-3H3
• InChIKey: NPWXUSCXVCMYON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.29311
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2269382
• LogD (pH = 7.4): 2.2269382
• Log P: 2.2269382
• 摩尔折射率: 90.6951 cm^3
• 极化性: 33.822124 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: 0.82
• LOG S: -2.29
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3