N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2-fluoro-N-methyl-5-sulfamoylbenzamide

• ChemBase编号: 600820
• 分子式: C15H18FN3O3S2
• 平均质量: 371.4501232
• 单一同位素质量: 371.07736167
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1cc(S(=O)(=O)N)ccc1F)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1cc(ccc1F)S(=O)(=O)N)C)C)C
• InChI: InChI=1S/C15H18FN3O3S2/c1-8(14-9(2)23-10(3)18-14)19(4)15(20)12-7-11(24(17,21)22)5-6-13(12)16/h5-8H,1-4H3,(H2,17,21,22)
• InChIKey: VUWFIYFGRUVYLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.549208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.819081
• LogD (pH = 7.4): 1.8196388
• Log P: 1.8223985
• 摩尔折射率: 90.5938 cm^3
• 极化性: 34.684242 Å^3
• 极化表面积: 93.36 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: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.47
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 4