2-(dimethylamino)-2-(2-fluorophenyl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]acetamide

• ChemBase编号: 664120
• 分子式: C20H20FN3OS
• 平均质量: 369.4557032
• 单一同位素质量: 369.1311115
• SMILES: c1(ncc(s1)CNC(=O)C(c1c(F)cccc1)N(C)C)c1ccccc1
• Canonical SMILES: Fc1ccccc1C(C(=O)NCc1cnc(s1)c1ccccc1)N(C)C
• InChI: InChI=1S/C20H20FN3OS/c1-24(2)18(16-10-6-7-11-17(16)21)19(25)22-12-15-13-23-20(26-15)14-8-4-3-5-9-14/h3-11,13,18H,12H2,1-2H3,(H,22,25)
• InChIKey: ZXWOEJHYFHXGGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]acetamide
• 别名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.802217
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8948805
• LogD (pH = 7.4): 3.6756325
• Log P: 3.704493
• 摩尔折射率: 112.0726 cm^3
• 极化性: 39.559128 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 4.09
• LOG S: -5.39
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6