6-(3-fluorophenyl)-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 491839
• 分子式: C21H18FN3OS
• 平均质量: 379.4505232
• 单一同位素质量: 379.11546143
• SMILES: n12c(C(=O)N(CCc3ccccc3)C)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1nc2n(c1)c(cs2)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C21H18FN3OS/c1-24(11-10-15-6-3-2-4-7-15)20(26)19-14-27-21-23-18(13-25(19)21)16-8-5-9-17(22)12-16/h2-9,12-14H,10-11H2,1H3
• InChIKey: YMLMWTNRTFMSFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluorophenyl)-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-fluorophenyl)-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-fluorophenyl)-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.198587
• LogD (pH = 7.4): 4.2001367
• Log P: 4.200156
• 摩尔折射率: 116.6099 cm^3
• 极化性: 40.53158 Å^3
• 极化表面积: 37.61 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: 3
• 质子供体: 0
• Log P: 4.01
• LOG S: -6.41
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 5