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

• ChemBase编号: 820983
• 分子式: C24H24FN3O3S
• 平均质量: 453.5290632
• 单一同位素质量: 453.15224086
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2cc3c(cc2)CCC3)cc(c1)NCc1c(F)cccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1cc(NCc2ccccc2F)cc(c1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C24H24FN3O3S/c1-26-32(30,31)22-13-19(12-21(14-22)27-15-18-5-2-3-8-23(18)25)24(29)28-20-10-9-16-6-4-7-17(16)11-20/h2-3,5,8-14,26-27H,4,6-7,15H2,1H3,(H,28,29)
• InChIKey: QDTLVUUPQUQQJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.938025
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.2423997
• LogD (pH = 7.4): 4.2413626
• Log P: 4.242476
• 摩尔折射率: 126.5501 cm^3
• 极化性: 46.93418 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: 4.21
• LOG S: -6.61
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6