3-(dimethylsulfamoyl)-5-{[(4-ethoxyphenyl)methyl]amino}-N-[3-(1H-imidazol-1-yl)propyl]benzamide

• ChemBase编号: 483960
• 分子式: C24H31N5O4S
• 平均质量: 485.59904
• 单一同位素质量: 485.2096755
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCn2cncc2)cc(c1)NCc1ccc(cc1)OCC)N(C)C
• Canonical SMILES: CCOc1ccc(cc1)CNc1cc(cc(c1)S(=O)(=O)N(C)C)C(=O)NCCCn1cncc1
• InChI: InChI=1S/C24H31N5O4S/c1-4-33-22-8-6-19(7-9-22)17-27-21-14-20(15-23(16-21)34(31,32)28(2)3)24(30)26-10-5-12-29-13-11-25-18-29/h6-9,11,13-16,18,27H,4-5,10,12,17H2,1-3H3,(H,26,30)
• InChIKey: UHJLDVFRBXRBPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylsulfamoyl)-5-{[(4-ethoxyphenyl)methyl]amino}-N-[3-(1H-imidazol-1-yl)propyl]benzamide
• IUPAC传统名: 3-(dimethylsulfamoyl)-5-{[(4-ethoxyphenyl)methyl]amino}-N-[3-(imidazol-1-yl)propyl]benzamide
• 别名: 3-[(dimethylamino)sulfonyl]-5-[(4-ethoxybenzyl)amino]-N-[3-(1H-imidazol-1-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.130304
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9312936
• LogD (pH = 7.4): 1.3955531
• Log P: 1.4642197
• 摩尔折射率: 134.8085 cm^3
• 极化性: 51.002426 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.48
• LOG S: -6.27
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 9