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

• ChemBase编号: 660994
• 分子式: C14H21N3O4
• 平均质量: 295.33424
• 单一同位素质量: 295.15320617
• SMILES: c1(noc(c1)CCC)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1noc(c1)CCC
• InChI: InChI=1S/C14H21N3O4/c1-3-5-11-10-12(15-21-11)13(18)16-6-8-17(9-7-16)14(19)20-4-2/h10H,3-9H2,1-2H3
• InChIKey: PMXIXLHJAGPRGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(5-propyl-1,2-oxazole-3-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(5-propyl-1,2-oxazole-3-carbonyl)piperazine-1-carboxylate
• 别名: ethyl 4-[(5-propyl-3-isoxazolyl)carbonyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2383994
• LogD (pH = 7.4): 1.2383994
• Log P: 1.2383994
• 摩尔折射率: 76.968 cm^3
• 极化性: 28.782616 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.25
• LOG S: -2.45
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5