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

• ChemBase编号: 737784
• 分子式: C24H29N5O3S
• 平均质量: 467.58376
• 单一同位素质量: 467.19911081
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2cc3c(cc2)CCC3)cc(c1)NCc1[nH]c(nc1C)CC)NC
• Canonical SMILES: CCc1[nH]c(c(n1)C)CNc1cc(cc(c1)S(=O)(=O)NC)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C24H29N5O3S/c1-4-23-27-15(2)22(29-23)14-26-20-11-18(12-21(13-20)33(31,32)25-3)24(30)28-19-9-8-16-6-5-7-17(16)10-19/h8-13,25-26H,4-7,14H2,1-3H3,(H,27,29)(H,28,30)
• InChIKey: XFAHMNQUCIKGOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.937748
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.6752015
• LogD (pH = 7.4): 2.7394574
• Log P: 2.856276
• 摩尔折射率: 132.8251 cm^3
• 极化性: 49.460255 Å^3
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 2.91
• LOG S: -6.7
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 6