3-(tert-butylsulfamoyl)-N-(3-fluorophenyl)-5-{[(4-methoxyphenyl)methyl]amino}benzamide

• ChemBase编号: 855180
• 分子式: C25H28FN3O4S
• 平均质量: 485.5709232
• 单一同位素质量: 485.17845561
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2cc(F)ccc2)cc(c1)NCc1ccc(cc1)OC)NC(C)(C)C
• Canonical SMILES: COc1ccc(cc1)CNc1cc(cc(c1)S(=O)(=O)NC(C)(C)C)C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C25H28FN3O4S/c1-25(2,3)29-34(31,32)23-13-18(24(30)28-20-7-5-6-19(26)14-20)12-21(15-23)27-16-17-8-10-22(33-4)11-9-17/h5-15,27,29H,16H2,1-4H3,(H,28,30)
• InChIKey: KRUAXPBVAVLOJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(tert-butylsulfamoyl)-N-(3-fluorophenyl)-5-{[(4-methoxyphenyl)methyl]amino}benzamide
• IUPAC传统名: 3-(tert-butylsulfamoyl)-N-(3-fluorophenyl)-5-{[(4-methoxyphenyl)methyl]amino}benzamide
• 别名: 3-[(tert-butylamino)sulfonyl]-N-(3-fluorophenyl)-5-[(4-methoxybenzyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 9.907774
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.130985
• LogD (pH = 7.4): 4.1298842
• Log P: 4.131079
• 摩尔折射率: 133.9377 cm^3
• 极化性: 50.342728 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 4.56
• LOG S: -6.12
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 7