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

• ChemBase编号: 816767
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: S(=O)(=O)(NCc1n(ccn1)C(C)C)c1ccc(C(=O)NCCO)cc1
• Canonical SMILES: OCCNC(=O)c1ccc(cc1)S(=O)(=O)NCc1nccn1C(C)C
• InChI: InChI=1S/C16H22N4O4S/c1-12(2)20-9-7-17-15(20)11-19-25(23,24)14-5-3-13(4-6-14)16(22)18-8-10-21/h3-7,9,12,19,21H,8,10-11H2,1-2H3,(H,18,22)
• InChIKey: ZJRYUULKFVUGAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.874903
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6484319
• LogD (pH = 7.4): -0.15308426
• Log P: -0.13660441
• 摩尔折射率: 94.3385 cm^3
• 极化性: 36.50674 Å^3
• 极化表面积: 113.32 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: 5
• 质子供体: 3
• Log P: 0.25
• LOG S: -3.4
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 7