1-ethyl-6-oxo-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 444381
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1c(cc(o1)CNC(=O)C1CN(C(=O)CC1)CC)c1ncccc1
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCc1onc(c1)c1ccccn1
• InChI: InChI=1S/C17H20N4O3/c1-2-21-11-12(6-7-16(21)22)17(23)19-10-13-9-15(20-24-13)14-5-3-4-8-18-14/h3-5,8-9,12H,2,6-7,10-11H2,1H3,(H,19,23)
• InChIKey: XEJSODIOHSWWMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6-oxo-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-6-oxo-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}piperidine-3-carboxamide
• 别名: 1-ethyl-6-oxo-N-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.423367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4510933
• LogD (pH = 7.4): 0.45110157
• Log P: 0.45110205
• 摩尔折射率: 87.4764 cm^3
• 极化性: 34.644905 Å^3
• 极化表面积: 88.33 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: -1.0
• LOG S: -2.05
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5