3-[(2-ethylbutyl)amino]-N-[3-(1H-imidazol-1-yl)propyl]-5-(phenylsulfamoyl)benzamide

• ChemBase编号: 727886
• 分子式: C25H33N5O3S
• 平均质量: 483.62622
• 单一同位素质量: 483.23041094
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCn2cncc2)cc(c1)NCC(CC)CC)Nc1ccccc1
• Canonical SMILES: CCC(CNc1cc(cc(c1)S(=O)(=O)Nc1ccccc1)C(=O)NCCCn1ccnc1)CC
• InChI: InChI=1S/C25H33N5O3S/c1-3-20(4-2)18-28-23-15-21(25(31)27-11-8-13-30-14-12-26-19-30)16-24(17-23)34(32,33)29-22-9-6-5-7-10-22/h5-7,9-10,12,14-17,19-20,28-29H,3-4,8,11,13,18H2,1-2H3,(H,27,31)
• InChIKey: GFGHJEALQQQJGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-ethylbutyl)amino]-N-[3-(1H-imidazol-1-yl)propyl]-5-(phenylsulfamoyl)benzamide
• IUPAC传统名: 3-[(2-ethylbutyl)amino]-N-[3-(imidazol-1-yl)propyl]-5-(phenylsulfamoyl)benzamide
• 别名: 3-(anilinosulfonyl)-5-[(2-ethylbutyl)amino]-N-[3-(1H-imidazol-1-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 7.7326655
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.5712311
• LogD (pH = 7.4): 2.8817098
• Log P: 2.8915722
• 摩尔折射率: 136.8112 cm^3
• 极化性: 52.146343 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 4.25
• LOG S: -6.14
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 10