3-{[(3,5-difluorophenyl)methyl]amino}-N-(2,3-dihydro-1H-inden-5-yl)-5-(methylsulfamoyl)benzamide

• ChemBase编号: 346248
• 分子式: C24H23F2N3O3S
• 平均质量: 471.5195264
• 单一同位素质量: 471.14281905
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2cc3c(cc2)CCC3)cc(c1)NCc1cc(cc(c1)F)F)NC
• Canonical SMILES: CNS(=O)(=O)c1cc(NCc2cc(F)cc(c2)F)cc(c1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C24H23F2N3O3S/c1-27-33(31,32)23-11-18(24(30)29-21-6-5-16-3-2-4-17(16)9-21)10-22(13-23)28-14-15-7-19(25)12-20(26)8-15/h5-13,27-28H,2-4,14H2,1H3,(H,29,30)
• InChIKey: ZCIAQIQKBLEQOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3,5-difluorophenyl)methyl]amino}-N-(2,3-dihydro-1H-inden-5-yl)-5-(methylsulfamoyl)benzamide
• IUPAC传统名: 3-{[(3,5-difluorophenyl)methyl]amino}-N-(2,3-dihydro-1H-inden-5-yl)-5-(methylsulfamoyl)benzamide
• 别名: 3-[(3,5-difluorobenzyl)amino]-N-(2,3-dihydro-1H-inden-5-yl)-5-[(methylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.93808
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.385086
• LogD (pH = 7.4): 4.384064
• Log P: 4.385178
• 摩尔折射率: 126.7665 cm^3
• 极化性: 46.646828 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 4.35
• LOG S: -7.07
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6