N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-4-sulfamoylbenzamide

• ChemBase编号: 342668
• 分子式: C14H18N4O3S
• 平均质量: 322.38272
• 单一同位素质量: 322.10996146
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCCn2c(c(nc2)C)C)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NCCn1cnc(c1C)C
• InChI: InChI=1S/C14H18N4O3S/c1-10-11(2)18(9-17-10)8-7-16-14(19)12-3-5-13(6-4-12)22(15,20)21/h3-6,9H,7-8H2,1-2H3,(H,16,19)(H2,15,20,21)
• InChIKey: CLGOEPMBIARGMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-4-sulfamoylbenzamide
• IUPAC传统名: N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.9512615
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0711823
• LogD (pH = 7.4): -0.27489436
• Log P: -0.10854865
• 摩尔折射率: 83.8727 cm^3
• 极化性: 32.115974 Å^3
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.1
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 5