N-(6-methylpyridin-3-yl)-3-[(2-oxopyrrolidin-3-yl)sulfamoyl]benzamide

• ChemBase编号: 715738
• 分子式: C17H18N4O4S
• 平均质量: 374.41422
• 单一同位素质量: 374.10487608
• SMILES: S(=O)(=O)(NC1C(=O)NCC1)c1cc(C(=O)Nc2cnc(cc2)C)ccc1
• Canonical SMILES: O=C1NCCC1NS(=O)(=O)c1cccc(c1)C(=O)Nc1ccc(nc1)C
• InChI: InChI=1S/C17H18N4O4S/c1-11-5-6-13(10-19-11)20-16(22)12-3-2-4-14(9-12)26(24,25)21-15-7-8-18-17(15)23/h2-6,9-10,15,21H,7-8H2,1H3,(H,18,23)(H,20,22)
• InChIKey: ODOQBOUGAZDIIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methylpyridin-3-yl)-3-[(2-oxopyrrolidin-3-yl)sulfamoyl]benzamide
• IUPAC传统名: N-(6-methylpyridin-3-yl)-3-[(2-oxopyrrolidin-3-yl)sulfamoyl]benzamide
• 别名: N-(6-methylpyridin-3-yl)-3-{[(2-oxopyrrolidin-3-yl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.8234625
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.30787703
• LogD (pH = 7.4): -0.19942407
• Log P: -0.19635695
• 摩尔折射率: 96.5259 cm^3
• 极化性: 36.996826 Å^3
• 极化表面积: 117.26 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: 5
• 质子供体: 3
• Log P: -0.83
• LOG S: -2.53
• 极化表面积: 117.26 Å^2
• 可自由旋转的化学键: 4