3-(2H5)ethyl-4-methyl-2-oxo-N-(2-phenylethyl)-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase编号: 168510
• 分子式: C16H20N2O2
• 平均质量: 272.3422
• 单一同位素质量: 272.15247789
• SMILES: C1(=O)N(CC(=C1CC)C)C(=O)NCCc1ccccc1
• Canonical SMILES: CCC1=C(C)CN(C1=O)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C16H20N2O2/c1-3-14-12(2)11-18(15(14)19)16(20)17-10-9-13-7-5-4-6-8-13/h4-8H,3,9-11H2,1-2H3,(H,17,20)
• InChIKey: VAQWDIFLYGGQLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(^2H₅)ethyl-4-methyl-2-oxo-N-(2-phenylethyl)-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC传统名: 3-(^2H₅)ethyl-4-methyl-2-oxo-N-(2-phenylethyl)-5H-pyrrole-1-carboxamide
• 别名: 4-[2-[(3-Ethyl-d5-4-methyl-2-oxo-3-pyrrolin-1-yl)carboxamido]ethyl]benzene; 3-Ethyl-d5-2,5-dihydro-4-methyl-2-oxo-N-(2-phenylethyl)-1H-pyrrole-1-carboxamide

登记号

• PubChem SID: 162262642
• PubChem CID: 46781537

理论计算性质

• Acid pKa: 14.880419
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5494752
• LogD (pH = 7.4): 2.5494752
• Log P: 2.5494752
• 摩尔折射率: 78.9442 cm^3
• 极化性: 30.188148 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: White Solid

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - E916537

Intermediate for the preparation of Glimepiride.