4-[(2-hydroxyethyl)sulfamoyl]-N-[1-(pyrazin-2-yl)propan-2-yl]benzamide

• ChemBase编号: 495469
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC(Cc2nccnc2)C)cc1)NCCO
• Canonical SMILES: OCCNS(=O)(=O)c1ccc(cc1)C(=O)NC(Cc1nccnc1)C
• InChI: InChI=1S/C16H20N4O4S/c1-12(10-14-11-17-6-7-18-14)20-16(22)13-2-4-15(5-3-13)25(23,24)19-8-9-21/h2-7,11-12,19,21H,8-10H2,1H3,(H,20,22)
• InChIKey: HVJAEVMXAJZWJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-hydroxyethyl)sulfamoyl]-N-[1-(pyrazin-2-yl)propan-2-yl]benzamide
• IUPAC传统名: 4-[(2-hydroxyethyl)sulfamoyl]-N-[1-(pyrazin-2-yl)propan-2-yl]benzamide
• 别名: 4-{[(2-hydroxyethyl)amino]sulfonyl}-N-[1-methyl-2-(2-pyrazinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.89088
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.7886652
• LogD (pH = 7.4): -0.78988546
• Log P: -0.7886451
• 摩尔折射率: 92.2748 cm^3
• 极化性: 36.13858 Å^3
• 极化表面积: 121.28 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: 6
• 质子供体: 3
• Log P: -0.7
• LOG S: -2.57
• 极化表面积: 121.28 Å^2
• 可自由旋转的化学键: 7