3-ethyl-4-methyl-2-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase编号: 168658
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: C1(=O)N(CC(=C1CC)C)C(=O)NCCc1ccc(cc1)S(=O)(=O)N
• Canonical SMILES: CCC1=C(C)CN(C1=O)C(=O)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H21N3O4S/c1-3-14-11(2)10-19(15(14)20)16(21)18-9-8-12-4-6-13(7-5-12)24(17,22)23/h4-7H,3,8-10H2,1-2H3,(H,18,21)(H2,17,22,23)
• InChIKey: AJEMFZRCUKJSES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-methyl-2-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC传统名: 3-ethyl-4-methyl-2-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-5H-pyrrole-1-carboxamide
• 别名: Des[(trans-4-methylcyclohexyl)amino]carbonyl Glimepiride; N-[2-[4-(Aminosulfonyl)phenyl]ethyl]-3-ethyl-2,5-dihydro-4-methyl-2-oxo-1H-pyrrole-1-carboxamide; 4-[2-[(3-Ethyl-4-methyl-2-oxo-3-pyrrolin-1-yl)carboxamido]ethyl]benzenesulfonamide

登记号

• CAS号: 119018-29-0
• PubChem SID: 162262790
• PubChem CID: 11772520

理论计算性质

• Acid pKa: 10.223774
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1554987
• LogD (pH = 7.4): 1.1549292
• Log P: 1.155506
• 摩尔折射率: 91.1021 cm^3
• 极化性: 35.51538 Å^3
• 极化表面积: 109.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; DMSO; Methanol
• 外观: White Solid
• 熔点: 177-179°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - E925045

Intermediate for the preparation of Glimepiride.