N-methyl-1-(2-methylpropyl)-5-oxo-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 462881
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C1(C(=O)N(Cc2cc(no2)c2ccncc2)C)CN(C(=O)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)N(Cc1onc(c1)c1ccncc1)C)C
• InChI: InChI=1S/C19H24N4O3/c1-13(2)10-23-11-15(8-18(23)24)19(25)22(3)12-16-9-17(21-26-16)14-4-6-20-7-5-14/h4-7,9,13,15H,8,10-12H2,1-3H3
• InChIKey: OSKQBDHZNVBXKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(2-methylpropyl)-5-oxo-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-1-(2-methylpropyl)-5-oxo-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrrolidine-3-carboxamide
• 别名: 1-isobutyl-N-methyl-5-oxo-N-[(3-pyridin-4-ylisoxazol-5-yl)methyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7270606
• LogD (pH = 7.4): 0.7317936
• Log P: 0.7318543
• 摩尔折射率: 97.1397 cm^3
• 极化性: 38.313507 Å^3
• 极化表面积: 79.54 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: 0
• Log P: 2.15
• LOG S: -3.63
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6