4-[(1-ethyl-5-oxopyrrolidin-3-yl)sulfamoyl]-N-(2-methoxyethyl)benzamide

• ChemBase编号: 847629
• 分子式: C16H23N3O5S
• 平均质量: 369.43592
• 单一同位素质量: 369.13584185
• SMILES: S(=O)(=O)(NC1CC(=O)N(C1)CC)c1ccc(C(=O)NCCOC)cc1
• Canonical SMILES: COCCNC(=O)c1ccc(cc1)S(=O)(=O)NC1CC(=O)N(C1)CC
• InChI: InChI=1S/C16H23N3O5S/c1-3-19-11-13(10-15(19)20)18-25(22,23)14-6-4-12(5-7-14)16(21)17-8-9-24-2/h4-7,13,18H,3,8-11H2,1-2H3,(H,17,21)
• InChIKey: GWLKQNSWDSRXDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethyl-5-oxopyrrolidin-3-yl)sulfamoyl]-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 4-[(1-ethyl-5-oxopyrrolidin-3-yl)sulfamoyl]-N-(2-methoxyethyl)benzamide
• 别名: 4-{[(1-ethyl-5-oxo-3-pyrrolidinyl)amino]sulfonyl}-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.882646
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5692669
• LogD (pH = 7.4): -0.5705149
• Log P: -0.5692509
• 摩尔折射率: 92.9806 cm^3
• 极化性: 36.29046 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.17
• LOG S: -3.06
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 7