4-{[2-(1H-imidazol-4-yl)ethyl]sulfamoyl}-N-phenylbenzamide

• ChemBase编号: 624159
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: S(=O)(=O)(c1ccc(C(=O)Nc2ccccc2)cc1)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCCc1c[nH]cn1)Nc1ccccc1
• InChI: InChI=1S/C18H18N4O3S/c23-18(22-15-4-2-1-3-5-15)14-6-8-17(9-7-14)26(24,25)21-11-10-16-12-19-13-20-16/h1-9,12-13,21H,10-11H2,(H,19,20)(H,22,23)
• InChIKey: NMUUWVWQNQUZST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.794455
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0304818
• LogD (pH = 7.4): 1.7658228
• Log P: 1.8193252
• 摩尔折射率: 100.3907 cm^3
• 极化性: 38.31609 Å^3
• 极化表面积: 103.95 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: 4
• 质子供体: 3
• Log P: 1.64
• LOG S: -3.3
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 6