ethyl 4-(5-phenyl-1,2-oxazole-4-amido)piperidine-1-carboxylate

• ChemBase编号: 834991
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(c(onc1)c1ccccc1)C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cnoc1c1ccccc1
• InChI: InChI=1S/C18H21N3O4/c1-2-24-18(23)21-10-8-14(9-11-21)20-17(22)15-12-19-25-16(15)13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3,(H,20,22)
• InChIKey: RCMIYNVEQNEOCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(5-phenyl-1,2-oxazole-4-amido)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(5-phenyl-1,2-oxazole-4-amido)piperidine-1-carboxylate
• 别名: ethyl 4-{[(5-phenylisoxazol-4-yl)carbonyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.968881
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2091334
• LogD (pH = 7.4): 1.2091335
• Log P: 1.2091336
• 摩尔折射率: 92.5833 cm^3
• 极化性: 36.027233 Å^3
• 极化表面积: 84.67 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: 1
• Log P: 1.18
• LOG S: -2.71
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5