N-(2,3-dihydro-1H-inden-2-yl)-2-fluoro-N-methyl-5-sulfamoylbenzamide

• ChemBase编号: 846412
• 分子式: C17H17FN2O3S
• 平均质量: 348.3918832
• 单一同位素质量: 348.09439163
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C2Cc3c(C2)cccc3)C)c(cc1)F)N
• Canonical SMILES: CN(C(=O)c1cc(ccc1F)S(=O)(=O)N)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C17H17FN2O3S/c1-20(13-8-11-4-2-3-5-12(11)9-13)17(21)15-10-14(24(19,22)23)6-7-16(15)18/h2-7,10,13H,8-9H2,1H3,(H2,19,22,23)
• InChIKey: OFRUFLKXGAVLDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-2-fluoro-N-methyl-5-sulfamoylbenzamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-2-fluoro-N-methyl-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-(2,3-dihydro-1H-inden-2-yl)-2-fluoro-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.549658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1327264
• LogD (pH = 7.4): 2.1300454
• Log P: 2.1327608
• 摩尔折射率: 89.6515 cm^3
• 极化性: 34.37898 Å^3
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.72
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 3