2-fluoro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-sulfamoylbenzamide

• ChemBase编号: 564839
• 分子式: C16H15FN2O4S
• 平均质量: 350.3647032
• 单一同位素质量: 350.07365619
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@@H]2c3c(C[C@@H]2O)cccc3)c(cc1)F)N
• Canonical SMILES: O[C@H]1Cc2c([C@H]1NC(=O)c1cc(ccc1F)S(=O)(=O)N)cccc2
• InChI: InChI=1S/C16H15FN2O4S/c17-13-6-5-10(24(18,22)23)8-12(13)16(21)19-15-11-4-2-1-3-9(11)7-14(15)20/h1-6,8,14-15,20H,7H2,(H,19,21)(H2,18,22,23)/t14-,15+/m0/s1
• InChIKey: KUJKWXDJHVBAAV-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide

理论计算性质

JChem

• Acid pKa: 9.550872
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.99005437
• LogD (pH = 7.4): 0.9873808
• Log P: 0.99008864
• 摩尔折射率: 85.9623 cm^3
• 极化性: 33.21798 Å^3
• 极化表面积: 109.49 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: 4
• 质子供体: 3
• Log P: 0.57
• LOG S: -2.24
• 极化表面积: 109.49 Å^2
• 可自由旋转的化学键: 3