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

• ChemBase编号: 484299
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: N1(C(=O)CC(C(=O)NCc2cc(no2)C(C)C)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)NCc1onc(c1)C(C)C)C
• InChI: InChI=1S/C16H25N3O3/c1-10(2)8-19-9-12(5-15(19)20)16(21)17-7-13-6-14(11(3)4)18-22-13/h6,10-12H,5,7-9H2,1-4H3,(H,17,21)
• InChIKey: LKRZSPSJIDAJFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-5-oxo-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• 别名: 1-isobutyl-N-[(3-isopropylisoxazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.504474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0676647
• LogD (pH = 7.4): 1.067667
• Log P: 1.0676672
• 摩尔折射率: 83.4286 cm^3
• 极化性: 31.897358 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.33
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6