1-phenyl-4-(5-propyl-1,2-oxazole-3-carbonyl)piperazin-2-one

• ChemBase编号: 717044
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccccc2)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C17H19N3O3/c1-2-6-14-11-15(18-23-14)17(22)19-9-10-20(16(21)12-19)13-7-4-3-5-8-13/h3-5,7-8,11H,2,6,9-10,12H2,1H3
• InChIKey: MGWOWLDSTKALDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.289993
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7931126
• LogD (pH = 7.4): 1.7931126
• Log P: 1.7931126
• 摩尔折射率: 85.7833 cm^3
• 极化性: 32.0637 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 0.55
• LOG S: -1.96
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4