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

• ChemBase编号: 349744
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: C1(=O)C(C(=O)N(Cc2cc(no2)c2cnccc2)C)CCN1c1ccccc1
• Canonical SMILES: CN(C(=O)C1CCN(C1=O)c1ccccc1)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C21H20N4O3/c1-24(14-17-12-19(23-28-17)15-6-5-10-22-13-15)20(26)18-9-11-25(21(18)27)16-7-3-2-4-8-16/h2-8,10,12-13,18H,9,11,14H2,1H3
• InChIKey: FITVPUFNAMQPMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-1-phenyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-2-oxo-1-phenyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrrolidine-3-carboxamide
• 别名: N-methyl-2-oxo-1-phenyl-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.058296
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.485522
• LogD (pH = 7.4): 1.5013293
• Log P: 1.5015365
• 摩尔折射率: 103.3789 cm^3
• 极化性: 40.52676 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 0.3
• LOG S: -3.51
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5