4-ethyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]-2-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 737802
• 分子式: C15H17FN2O3S2
• 平均质量: 356.4354832
• 单一同位素质量: 356.06646263
• SMILES: c1(c(nc(s1)C)CC)C(=O)NCCS(=O)(=O)c1ccc(cc1)F
• Canonical SMILES: CCc1nc(sc1C(=O)NCCS(=O)(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C15H17FN2O3S2/c1-3-13-14(22-10(2)18-13)15(19)17-8-9-23(20,21)12-6-4-11(16)5-7-12/h4-7H,3,8-9H2,1-2H3,(H,17,19)
• InChIKey: STABBAWPRBNNFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]-2-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: 4-ethyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]-2-methyl-1,3-thiazole-5-carboxamide
• 别名: 4-ethyl-N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-2-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.876719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7306049
• LogD (pH = 7.4): 1.7306845
• Log P: 1.7306857
• 摩尔折射率: 86.4971 cm^3
• 极化性: 33.538433 Å^3
• 极化表面积: 76.13 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: 1
• Log P: 1.87
• LOG S: -3.4
• 极化表面积: 76.13 Å^2
• 可自由旋转的化学键: 6