1-ethyl-N-methyl-5-oxo-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 607891
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: n1c(noc1CN(C(=O)C1CN(C(=O)C1)CC)C)c1ccncc1
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C16H19N5O3/c1-3-21-9-12(8-14(21)22)16(23)20(2)10-13-18-15(19-24-13)11-4-6-17-7-5-11/h4-7,12H,3,8-10H2,1-2H3
• InChIKey: ATZWBFAPLAWHKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-5-oxo-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-methyl-5-oxo-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-3-carboxamide
• 别名: 1-ethyl-N-methyl-5-oxo-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.055172924
• LogD (pH = 7.4): -0.054630753
• Log P: -0.054623835
• 摩尔折射率: 97.4146 cm^3
• 极化性: 33.13761 Å^3
• 极化表面积: 92.43 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: 6
• 质子供体: 0
• Log P: -0.05
• LOG S: -2.87
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 5