2-(2,3-dihydro-1H-inden-1-yl)-N-{[4-(dimethylsulfamoyl)phenyl]methyl}acetamide

• ChemBase编号: 536976
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)CC2c3c(CC2)cccc3)cc1)N(C)C
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1ccc(cc1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C20H24N2O3S/c1-22(2)26(24,25)18-11-7-15(8-12-18)14-21-20(23)13-17-10-9-16-5-3-4-6-19(16)17/h3-8,11-12,17H,9-10,13-14H2,1-2H3,(H,21,23)
• InChIKey: WKJKKDNIWQWENQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[4-(dimethylsulfamoyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[4-(dimethylsulfamoyl)phenyl]methyl}acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{4-[(dimethylamino)sulfonyl]benzyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.137437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5868669
• LogD (pH = 7.4): 2.5868669
• Log P: 2.5868669
• 摩尔折射率: 103.037 cm^3
• 极化性: 40.3222 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.11
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5