N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-2-fluoro-5-sulfamoylbenzamide

• ChemBase编号: 574501
• 分子式: C15H18FN3O3S2
• 平均质量: 371.4501232
• 单一同位素质量: 371.07736167
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCc2nc(c(s2)C)C)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C15H18FN3O3S2/c1-9-10(2)23-14(19-9)4-3-7-18-15(20)12-8-11(24(17,21)22)5-6-13(12)16/h5-6,8H,3-4,7H2,1-2H3,(H,18,20)(H2,17,21,22)
• InChIKey: FSBYYOAEZQXIEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-2-fluoro-5-sulfamoylbenzamide
• IUPAC传统名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-2-fluoro-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 9.551667
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5543607
• LogD (pH = 7.4): 1.5529137
• Log P: 1.5556321
• 摩尔折射率: 90.6576 cm^3
• 极化性: 34.68475 Å^3
• 极化表面积: 102.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.5
• 极化表面积: 102.15 Å^2
• 可自由旋转的化学键: 6