3-[(1-cyclobutylethyl)amino]-N-(2,3-dihydro-1H-inden-2-yl)-5-[(propan-2-yl)sulfamoyl]benzamide

• ChemBase编号: 785140
• 分子式: C25H33N3O3S
• 平均质量: 455.61282
• 单一同位素质量: 455.22426293
• SMILES: S(=O)(=O)(c1cc(NC(C2CCC2)C)cc(C(=O)NC2Cc3c(C2)cccc3)c1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(NC(C2CCC2)C)cc(c1)C(=O)NC1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C25H33N3O3S/c1-16(2)28-32(30,31)24-14-21(13-23(15-24)26-17(3)18-9-6-10-18)25(29)27-22-11-19-7-4-5-8-20(19)12-22/h4-5,7-8,13-18,22,26,28H,6,9-12H2,1-3H3,(H,27,29)
• InChIKey: RFALPSHNADDRMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclobutylethyl)amino]-N-(2,3-dihydro-1H-inden-2-yl)-5-[(propan-2-yl)sulfamoyl]benzamide
• IUPAC传统名: 3-[(1-cyclobutylethyl)amino]-N-(2,3-dihydro-1H-inden-2-yl)-5-(isopropylsulfamoyl)benzamide
• 别名: 3-[(1-cyclobutylethyl)amino]-N-(2,3-dihydro-1H-inden-2-yl)-5-[(isopropylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.94024
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.8766017
• LogD (pH = 7.4): 3.876817
• Log P: 3.877941
• 摩尔折射率: 129.7581 cm^3
• 极化性: 49.80279 Å^3
• 极化表面积: 87.3 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: 4
• 质子供体: 3
• Log P: 4.63
• LOG S: -6.83
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6