3,5-dimethyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)-1,2-oxazole-4-sulfonamide

• ChemBase编号: 794647
• 分子式: C15H17N3O4S
• 平均质量: 335.37818
• 单一同位素质量: 335.09397704
• SMILES: S(=O)(=O)(c1c(onc1C)C)NC1CC(=O)N(C1)c1ccccc1
• Canonical SMILES: O=C1CC(CN1c1ccccc1)NS(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C15H17N3O4S/c1-10-15(11(2)22-16-10)23(20,21)17-12-8-14(19)18(9-12)13-6-4-3-5-7-13/h3-7,12,17H,8-9H2,1-2H3
• InChIKey: JDQXQFWIWHQXPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)-1,2-oxazole-4-sulfonamide
• IUPAC传统名: 3,5-dimethyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)-1,2-oxazole-4-sulfonamide
• 别名: 3,5-dimethyl-N-(5-oxo-1-phenyl-3-pyrrolidinyl)-4-isoxazolesulfonamide

理论计算性质

JChem

• Acid pKa: 8.343703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3994825
• LogD (pH = 7.4): 0.35881445
• Log P: 0.40003568
• 摩尔折射率: 84.1742 cm^3
• 极化性: 32.64644 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 3