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

• ChemBase编号: 669354
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: C1(C(=O)N(Cc2nc(on2)CC)C)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: CCc1onc(n1)CN(C(=O)C1CC(=O)N(C1)Cc1ccncc1)C
• InChI: InChI=1S/C17H21N5O3/c1-3-15-19-14(20-25-15)11-21(2)17(24)13-8-16(23)22(10-13)9-12-4-6-18-7-5-12/h4-7,13H,3,8-11H2,1-2H3
• InChIKey: LVYZUAIPMXGUCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.016564928
• LogD (pH = 7.4): 0.12543212
• Log P: 0.12706336
• 摩尔折射率: 91.1188 cm^3
• 极化性: 34.229546 Å^3
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.09
• LOG S: -0.78
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 6