6-(3-fluorophenyl)-N-methyl-N-[(4-methylphenyl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 317672
• 分子式: C21H18FN3OS
• 平均质量: 379.4505232
• 单一同位素质量: 379.11546143
• SMILES: n12c(C(=O)N(Cc3ccc(cc3)C)C)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)c1csc2n1cc(n2)c1cccc(c1)F)C
• InChI: InChI=1S/C21H18FN3OS/c1-14-6-8-15(9-7-14)11-24(2)20(26)19-13-27-21-23-18(12-25(19)21)16-4-3-5-17(22)10-16/h3-10,12-13H,11H2,1-2H3
• InChIKey: TYRVHMZWASFQOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluorophenyl)-N-methyl-N-[(4-methylphenyl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-fluorophenyl)-N-methyl-N-[(4-methylphenyl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-fluorophenyl)-N-methyl-N-(4-methylbenzyl)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): 4.423353
• LogD (pH = 7.4): 4.4248967
• Log P: 4.4249163
• 摩尔折射率: 116.8961 cm^3
• 极化性: 40.45249 Å^3
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.6
• LOG S: -6.27
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 4