4-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 755378
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: N1(C(=O)CN(C(=O)CCc2cc(no2)O)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C17H19N3O4/c1-12-2-4-13(5-3-12)20-9-8-19(11-17(20)23)16(22)7-6-14-10-15(21)18-24-14/h2-5,10H,6-9,11H2,1H3,(H,18,21)
• InChIKey: TZQPLTDKPZINNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[3-(3-hydroxy-5-isoxazolyl)propanoyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.108478
• LogD (pH = 7.4): -0.102043994
• Log P: 1.2337513
• 摩尔折射率: 87.9001 cm^3
• 极化性: 32.904366 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.56
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4