4-[(2-oxopyrrolidin-3-yl)sulfamoyl]-N-phenylbenzamide

• ChemBase编号: 689038
• 分子式: C17H17N3O4S
• 平均质量: 359.39958
• 单一同位素质量: 359.09397704
• SMILES: S(=O)(=O)(NC1C(=O)NCC1)c1ccc(C(=O)Nc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NC1CCNC1=O)Nc1ccccc1
• InChI: InChI=1S/C17H17N3O4S/c21-16(19-13-4-2-1-3-5-13)12-6-8-14(9-7-12)25(23,24)20-15-10-11-18-17(15)22/h1-9,15,20H,10-11H2,(H,18,22)(H,19,21)
• InChIKey: BDYYMNNOTHSEHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 3
• Log P: -0.28
• LOG S: -2.89

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.756413
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.889924
• LogD (pH = 7.4): 0.88825583
• Log P: 0.8899453
• 摩尔折射率: 94.0913 cm^3
• 极化性: 36.101574 Å^3
• 极化表面积: 104.37 Å^2