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

• ChemBase编号: 762953
• 分子式: C14H16FN3O3S2
• 平均质量: 357.4235432
• 单一同位素质量: 357.06171161
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2sc(nc2CC)C)c(cc1)F)N
• Canonical SMILES: CCc1nc(sc1CNC(=O)c1cc(ccc1F)S(=O)(=O)N)C
• InChI: InChI=1S/C14H16FN3O3S2/c1-3-12-13(22-8(2)18-12)7-17-14(19)10-6-9(23(16,20)21)4-5-11(10)15/h4-6H,3,7H2,1-2H3,(H,17,19)(H2,16,20,21)
• InChIKey: NVXSUQPOOQOREQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.550899
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2655705
• LogD (pH = 7.4): 1.264246
• Log P: 1.266971
• 摩尔折射率: 85.6716 cm^3
• 极化性: 32.8635 Å^3
• 极化表面积: 102.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.49
• LOG S: -3.08
• 极化表面积: 102.15 Å^2
• 可自由旋转的化学键: 5