4-(3-phenyl-1,2-oxazole-4-carbonyl)piperazine-2-carboxylic acid

• ChemBase编号: 834586
• 分子式: C15H15N3O4
• 平均质量: 301.2973
• 单一同位素质量: 301.10625598
• SMILES: c1(C(=O)N2CC(C(=O)O)NCC2)c(noc1)c1ccccc1
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1conc1c1ccccc1
• InChI: InChI=1S/C15H15N3O4/c19-14(18-7-6-16-12(8-18)15(20)21)11-9-22-17-13(11)10-4-2-1-3-5-10/h1-5,9,12,16H,6-8H2,(H,20,21)
• InChIKey: MGTAYTRRHVJOFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-phenyl-1,2-oxazole-4-carbonyl)piperazine-2-carboxylic acid
• IUPAC传统名: 4-(3-phenyl-1,2-oxazole-4-carbonyl)piperazine-2-carboxylic acid
• 别名: 4-[(3-phenylisoxazol-4-yl)carbonyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.6877137
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6284719
• LogD (pH = 7.4): -1.7470034
• Log P: -1.6273674
• 摩尔折射率: 77.7213 cm^3
• 极化性: 30.648556 Å^3
• 极化表面积: 95.67 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: 6
• 质子供体: 2
• Log P: -1.27
• LOG S: -3.69
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 3