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

• ChemBase编号: 495849
• 分子式: C21H18FN3OS
• 平均质量: 379.4505232
• 单一同位素质量: 379.11546143
• SMILES: n12c(C(=O)N(Cc3ccccc3)CC)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: CCN(C(=O)c1csc2n1cc(n2)c1cccc(c1)F)Cc1ccccc1
• InChI: InChI=1S/C21H18FN3OS/c1-2-24(12-15-7-4-3-5-8-15)20(26)19-14-27-21-23-18(13-25(19)21)16-9-6-10-17(22)11-16/h3-11,13-14H,2,12H2,1H3
• InChIKey: PTMHMYXSWCRNFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-ethyl-6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-benzyl-N-ethyl-6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-benzyl-N-ethyl-6-(3-fluorophenyl)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): 4.2667456
• LogD (pH = 7.4): 4.2682834
• Log P: 4.268303
• 摩尔折射率: 116.6035 cm^3
• 极化性: 40.529507 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: 4.63
• LOG S: -5.81
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 4