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

• ChemBase编号: 584300
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: n1c(onc1CNC(=O)C1CN(C(=O)C1)Cc1ccncc1)c1ccccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccncc1)NCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C20H19N5O3/c26-18-10-16(13-25(18)12-14-6-8-21-9-7-14)19(27)22-11-17-23-20(28-24-17)15-4-2-1-3-5-15/h1-9,16H,10-13H2,(H,22,27)
• InChIKey: JHTHKFAFASVESH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.72482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.97534776
• LogD (pH = 7.4): 1.084213
• Log P: 1.0858462
• 摩尔折射率: 112.2561 cm^3
• 极化性: 39.007545 Å^3
• 极化表面积: 101.22 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: 1
• Log P: 0.27
• LOG S: -2.19
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 6