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

• ChemBase编号: 506812
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(C(=O)N2CC(NCC2)c2ccccc2)c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C17H21N3O2/c1-2-6-16-14(11-19-22-16)17(21)20-10-9-18-15(12-20)13-7-4-3-5-8-13/h3-5,7-8,11,15,18H,2,6,9-10,12H2,1H3
• InChIKey: ZKTZPIZDNFHSSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-(5-propyl-1,2-oxazole-4-carbonyl)piperazine
• IUPAC传统名: 3-phenyl-1-(5-propyl-1,2-oxazole-4-carbonyl)piperazine
• 别名: 3-phenyl-1-[(5-propylisoxazol-4-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34447768
• LogD (pH = 7.4): 1.8343817
• Log P: 2.0507479
• 摩尔折射率: 85.6847 cm^3
• 极化性: 32.353386 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 0.86
• LOG S: -2.12
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4