N,N-diethyl-3-{[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)sulfamoyl}benzamide

• ChemBase编号: 559343
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: S(=O)(=O)(N(Cc1n(ccn1)CC)C)c1cc(C(=O)N(CC)CC)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)S(=O)(=O)N(Cc1nccn1CC)C)CC
• InChI: InChI=1S/C18H26N4O3S/c1-5-21(6-2)18(23)15-9-8-10-16(13-15)26(24,25)20(4)14-17-19-11-12-22(17)7-3/h8-13H,5-7,14H2,1-4H3
• InChIKey: RUZZYDJLGVGHTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-3-{[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)sulfamoyl}benzamide
• IUPAC传统名: N,N-diethyl-3-{[(1-ethylimidazol-2-yl)methyl](methyl)sulfamoyl}benzamide
• 别名: N,N-diethyl-3-{[[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.77480096
• LogD (pH = 7.4): 1.2819797
• Log P: 1.2978907
• 摩尔折射率: 102.918 cm^3
• 极化性: 39.516315 Å^3
• 极化表面积: 75.51 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: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.39
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 7