6-(3-fluoro-4-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 656223
• 分子式: C21H17F2N3O2S
• 平均质量: 413.4403864
• 单一同位素质量: 413.10095424
• SMILES: n12c(C(=O)N(Cc3ccc(F)cc3)C)csc1nc(c2)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)c1cn2c(n1)scc2C(=O)N(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H17F2N3O2S/c1-25(10-13-3-6-15(22)7-4-13)20(27)18-12-29-21-24-17(11-26(18)21)14-5-8-19(28-2)16(23)9-14/h3-9,11-12H,10H2,1-2H3
• InChIKey: CORZMJSXMDJCSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluoro-4-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-fluoro-4-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-(4-fluorobenzyl)-6-(3-fluoro-4-methoxyphenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8949437
• LogD (pH = 7.4): 3.8965058
• Log P: 3.8965256
• 摩尔折射率: 118.5345 cm^3
• 极化性: 40.91611 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 4.13
• LOG S: -5.8
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4