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

• ChemBase编号: 364898
• 分子式: C15H19FN4O3S2
• 平均质量: 386.4647632
• 单一同位素质量: 386.08826071
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCc2sc(nc2CC)C)c(cc1)F)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)Nc1cc(ccc1F)NS(=O)(=O)C)C
• InChI: InChI=1S/C15H19FN4O3S2/c1-4-12-14(24-9(2)18-12)8-17-15(21)19-13-7-10(5-6-11(13)16)20-25(3,22)23/h5-7,20H,4,8H2,1-3H3,(H2,17,19,21)
• InChIKey: KWZVTWMANSNRSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-(2-fluoro-5-methanesulfonamidophenyl)urea
• IUPAC传统名: 3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-(2-fluoro-5-methanesulfonamidophenyl)urea
• 别名: N-{3-[({[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]amino}carbonyl)amino]-4-fluorophenyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.683066
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0862134
• LogD (pH = 7.4): 1.0855845
• Log P: 1.0876039
• 摩尔折射率: 94.6582 cm^3
• 极化性: 36.068024 Å^3
• 极化表面积: 100.19 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: 3
• Log P: 2.08
• LOG S: -3.79
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 5