3-{[(3S,4R)-4-hydroxyoxolan-3-yl](methyl)sulfamoyl}-N-(pyridin-3-yl)benzamide

• ChemBase编号: 655564
• 分子式: C17H19N3O5S
• 平均质量: 377.41486
• 单一同位素质量: 377.10454172
• SMILES: S(=O)(=O)(N([C@@H]1[C@@H](O)COC1)C)c1cc(C(=O)Nc2cnccc2)ccc1
• Canonical SMILES: O[C@H]1COC[C@@H]1N(S(=O)(=O)c1cccc(c1)C(=O)Nc1cccnc1)C
• InChI: InChI=1S/C17H19N3O5S/c1-20(15-10-25-11-16(15)21)26(23,24)14-6-2-4-12(8-14)17(22)19-13-5-3-7-18-9-13/h2-9,15-16,21H,10-11H2,1H3,(H,19,22)/t15-,16-/m0/s1
• InChIKey: BQGFUFLCPXFSCN-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S,4R)-4-hydroxyoxolan-3-yl](methyl)sulfamoyl}-N-(pyridin-3-yl)benzamide
• IUPAC传统名: 3-{[(3S,4R)-4-hydroxyoxolan-3-yl](methyl)sulfamoyl}-N-(pyridin-3-yl)benzamide
• 别名: 3-{[[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl](methyl)amino]sulfonyl}-N-pyridin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 12.248261
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.08413015
• LogD (pH = 7.4): 0.11140324
• Log P: 0.111772776
• 摩尔折射率: 96.0931 cm^3
• 极化性: 37.18636 Å^3
• 极化表面积: 108.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.48
• 极化表面积: 108.83 Å^2
• 可自由旋转的化学键: 4