4-[(2-hydroxyethyl)sulfamoyl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide

• ChemBase编号: 403160
• 分子式: C15H20N4O4S
• 平均质量: 352.4087
• 单一同位素质量: 352.12052614
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(Cc2nc(c[nH]2)C)C)cc1)NCCO
• Canonical SMILES: OCCNS(=O)(=O)c1ccc(cc1)C(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C15H20N4O4S/c1-11-9-16-14(18-11)10-19(2)15(21)12-3-5-13(6-4-12)24(22,23)17-7-8-20/h3-6,9,17,20H,7-8,10H2,1-2H3,(H,16,18)
• InChIKey: XHJCNXXZQGOEKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.883728
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4069396
• LogD (pH = 7.4): -0.79908305
• Log P: -0.7786172
• 摩尔折射率: 89.7626 cm^3
• 极化性: 34.682842 Å^3
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.97
• LOG S: -2.25
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 6