N-(3-fluorophenyl)-3-[(2-oxopyrrolidin-3-yl)sulfamoyl]benzamide

• ChemBase编号: 519323
• 分子式: C17H16FN3O4S
• 平均质量: 377.3900432
• 单一同位素质量: 377.08455523
• SMILES: S(=O)(=O)(NC1C(=O)NCC1)c1cc(C(=O)Nc2cc(F)ccc2)ccc1
• Canonical SMILES: O=C1NCCC1NS(=O)(=O)c1cccc(c1)C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C17H16FN3O4S/c18-12-4-2-5-13(10-12)20-16(22)11-3-1-6-14(9-11)26(24,25)21-15-7-8-19-17(15)23/h1-6,9-10,15,21H,7-8H2,(H,19,23)(H,20,22)
• InChIKey: WPAVFXMFIYWUFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluorophenyl)-3-[(2-oxopyrrolidin-3-yl)sulfamoyl]benzamide
• IUPAC传统名: N-(3-fluorophenyl)-3-[(2-oxopyrrolidin-3-yl)sulfamoyl]benzamide
• 别名: N-(3-fluorophenyl)-3-{[(2-oxopyrrolidin-3-yl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.821794
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0326289
• LogD (pH = 7.4): 1.0311928
• Log P: 1.0326473
• 摩尔折射率: 94.3077 cm^3
• 极化性: 35.842346 Å^3
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.16
• LOG S: -3.4
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 4