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

• ChemBase编号: 333147
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: N1(C(=O)CC(C(=O)NCc2nc(oc2)c2ccccc2)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1cccnc1)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C21H20N4O3/c26-19-9-17(13-25(19)12-15-5-4-8-22-10-15)20(27)23-11-18-14-28-21(24-18)16-6-2-1-3-7-16/h1-8,10,14,17H,9,11-13H2,(H,23,27)
• InChIKey: PRWIMUQUPOZLLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.633552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6465843
• LogD (pH = 7.4): 0.7178496
• Log P: 0.71885955
• 摩尔折射率: 112.3165 cm^3
• 极化性: 39.85854 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -2.23
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6