N-(2,3-dihydro-1H-inden-5-yl)-3-{[(2-methyl-1H-imidazol-4-yl)methyl]amino}-5-(methylsulfamoyl)benzamide

• ChemBase编号: 651673
• 分子式: C22H25N5O3S
• 平均质量: 439.5306
• 单一同位素质量: 439.16781069
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2cc3c(cc2)CCC3)cc(c1)NCc1nc([nH]c1)C)NC
• Canonical SMILES: CNS(=O)(=O)c1cc(NCc2c[nH]c(n2)C)cc(c1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C22H25N5O3S/c1-14-24-12-20(26-14)13-25-19-9-17(10-21(11-19)31(29,30)23-2)22(28)27-18-7-6-15-4-3-5-16(15)8-18/h6-12,23,25H,3-5,13H2,1-2H3,(H,24,26)(H,27,28)
• InChIKey: VKRMLCJYXRRUJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-5-yl)-3-{[(2-methyl-1H-imidazol-4-yl)methyl]amino}-5-(methylsulfamoyl)benzamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-5-yl)-3-{[(2-methyl-1H-imidazol-4-yl)methyl]amino}-5-(methylsulfamoyl)benzamide
• 别名: N-(2,3-dihydro-1H-inden-5-yl)-3-[(methylamino)sulfonyl]-5-{[(2-methyl-1H-imidazol-4-yl)methyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 9.937413
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.0523345
• LogD (pH = 7.4): 2.087287
• Log P: 2.1858408
• 摩尔折射率: 123.207 cm^3
• 极化性: 45.86067 Å^3
• 极化表面积: 115.98 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: 5
• 质子供体: 4
• Log P: 2.32
• LOG S: -5.9
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 6