2-(dimethyl-1,3-thiazol-5-yl)-N-[2-(4-fluorobenzenesulfonyl)ethyl]acetamide

• ChemBase编号: 756644
• 分子式: C15H17FN2O3S2
• 平均质量: 356.4354832
• 单一同位素质量: 356.06646263
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNC(=O)Cc1sc(nc1C)C
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C15H17FN2O3S2/c1-10-14(22-11(2)18-10)9-15(19)17-7-8-23(20,21)13-5-3-12(16)4-6-13/h3-6H,7-9H2,1-2H3,(H,17,19)
• InChIKey: RRQXYLDVVVAROU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[2-(4-fluorobenzenesulfonyl)ethyl]acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[2-(4-fluorobenzenesulfonyl)ethyl]acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-{2-[(4-fluorophenyl)sulfonyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.062962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0084348
• LogD (pH = 7.4): 1.0102915
• Log P: 1.0103152
• 摩尔折射率: 85.9216 cm^3
• 极化性: 33.72354 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: 1.02
• LOG S: -2.67
• 极化表面积: 76.13 Å^2
• 可自由旋转的化学键: 6