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

• ChemBase编号: 544453
• 分子式: C25H33N3O3S
• 平均质量: 455.61282
• 单一同位素质量: 455.22426293
• SMILES: S(=O)(=O)(c1cc(cc(C(=O)NC2Cc3c(C2)cccc3)c1)NC1CCCCC1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(NC2CCCCC2)cc(c1)C(=O)NC1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C25H33N3O3S/c1-17(2)28-32(30,31)24-15-20(14-23(16-24)26-21-10-4-3-5-11-21)25(29)27-22-12-18-8-6-7-9-19(18)13-22/h6-9,14-17,21-22,26,28H,3-5,10-13H2,1-2H3,(H,27,29)
• InChIKey: SFCIZYMCLNXUOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclohexylamino)-N-(2,3-dihydro-1H-inden-2-yl)-5-[(propan-2-yl)sulfamoyl]benzamide
• IUPAC传统名: 3-(cyclohexylamino)-N-(2,3-dihydro-1H-inden-2-yl)-5-(isopropylsulfamoyl)benzamide
• 别名: 3-(cyclohexylamino)-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): 4.034152
• LogD (pH = 7.4): 4.0343666
• Log P: 4.0354905
• 摩尔折射率: 129.8105 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 4.67
• LOG S: -6.74
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5