2-fluoro-N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-5-sulfamoylbenzamide

• ChemBase编号: 637406
• 分子式: C15H17FN2O4S2
• 平均质量: 372.4348832
• 单一同位素质量: 372.06137725
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC(Cc2cscc2)CO)c(cc1)F)N
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C15H17FN2O4S2/c16-14-2-1-12(24(17,21)22)6-13(14)15(20)18-7-11(8-19)5-10-3-4-23-9-10/h1-4,6,9,11,19H,5,7-8H2,(H,18,20)(H2,17,21,22)
• InChIKey: ZMMVBKMUXGJVAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-[3-hydroxy-2-(3-thienylmethyl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.551638
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0042566
• LogD (pH = 7.4): 1.0015876
• Log P: 1.0042907
• 摩尔折射率: 89.7833 cm^3
• 极化性: 34.51479 Å^3
• 极化表面积: 109.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.85
• LOG S: -2.64
• 极化表面积: 109.49 Å^2
• 可自由旋转的化学键: 7