3-[(2-oxopiperidin-3-yl)sulfamoyl]-N-phenylbenzamide

• ChemBase编号: 819008
• 分子式: C18H19N3O4S
• 平均质量: 373.42616
• 单一同位素质量: 373.1096271
• SMILES: S(=O)(=O)(NC1C(=O)NCCC1)c1cc(C(=O)Nc2ccccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1CCCNC1=O)Nc1ccccc1
• InChI: InChI=1S/C18H19N3O4S/c22-17(20-14-7-2-1-3-8-14)13-6-4-9-15(12-13)26(24,25)21-16-10-5-11-19-18(16)23/h1-4,6-9,12,16,21H,5,10-11H2,(H,19,23)(H,20,22)
• InChIKey: HEFCCQHGGAYOGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.824299
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4072897
• LogD (pH = 7.4): 1.4058625
• Log P: 1.407308
• 摩尔折射率: 98.7359 cm^3
• 极化性: 37.934338 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: 0.24
• LOG S: -3.44
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 4