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

• ChemBase编号: 508805
• 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)NCc2cc(no2)c2ccccc2)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1cccnc1)NCc1onc(c1)c1ccccc1
• InChI: InChI=1S/C21H20N4O3/c26-20-9-17(14-25(20)13-15-5-4-8-22-11-15)21(27)23-12-18-10-19(24-28-18)16-6-2-1-3-7-16/h1-8,10-11,17H,9,12-14H2,(H,23,27)
• InChIKey: NRGOXTIOGNCFQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.351771
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9160735
• LogD (pH = 7.4): 0.9873381
• Log P: 0.9883482
• 摩尔折射率: 103.1114 cm^3
• 极化性: 40.529823 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: -0.36
• LOG S: -1.65
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6