3-[(1-hydroxybutan-2-yl)sulfamoyl]-N-[(5-methylpyrazin-2-yl)methyl]benzamide

• ChemBase编号: 648193
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(NC(CO)CC)c1cc(C(=O)NCc2ncc(nc2)C)ccc1
• Canonical SMILES: CCC(NS(=O)(=O)c1cccc(c1)C(=O)NCc1cnc(cn1)C)CO
• InChI: InChI=1S/C17H22N4O4S/c1-3-14(11-22)21-26(24,25)16-6-4-5-13(7-16)17(23)20-10-15-9-18-12(2)8-19-15/h4-9,14,21-22H,3,10-11H2,1-2H3,(H,20,23)
• InChIKey: HTFGRRJNVKIEIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-hydroxybutan-2-yl)sulfamoyl]-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• IUPAC传统名: 3-[(1-hydroxybutan-2-yl)sulfamoyl]-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• 别名: 3-({[1-(hydroxymethyl)propyl]amino}sulfonyl)-N-[(5-methylpyrazin-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.866252
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.37179703
• LogD (pH = 7.4): -0.37307802
• Log P: -0.37176526
• 摩尔折射率: 96.6909 cm^3
• 极化性: 37.894024 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: 0.31
• LOG S: -3.53
• 极化表面积: 121.28 Å^2
• 可自由旋转的化学键: 7