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

• ChemBase编号: 392988
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1c(cc(o1)CN(C(=O)C1CN(C(=O)CC1)CC)C)c1ncccc1
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)N(Cc1onc(c1)c1ccccn1)C
• InChI: InChI=1S/C18H22N4O3/c1-3-22-11-13(7-8-17(22)23)18(24)21(2)12-14-10-16(20-25-14)15-6-4-5-9-19-15/h4-6,9-10,13H,3,7-8,11-12H2,1-2H3
• InChIKey: OZRCPIJSPHNPNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6747693
• LogD (pH = 7.4): 0.674778
• Log P: 0.6747781
• 摩尔折射率: 92.3731 cm^3
• 极化性: 36.482937 Å^3
• 极化表面积: 79.54 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: -0.71
• LOG S: -2.4
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5