6-(3-fluorophenyl)-N-[2-(1H-imidazol-1-yl)ethyl]-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 827836
• 分子式: C18H16FN5OS
• 平均质量: 369.4159432
• 单一同位素质量: 369.10595938
• SMILES: n12c(C(=O)N(CCn3cncc3)C)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn2c(n1)scc2C(=O)N(CCn1cncc1)C
• InChI: InChI=1S/C18H16FN5OS/c1-22(7-8-23-6-5-20-12-23)17(25)16-11-26-18-21-15(10-24(16)18)13-3-2-4-14(19)9-13/h2-6,9-12H,7-8H2,1H3
• InChIKey: MWUPJGAIWDIOGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluorophenyl)-N-[2-(1H-imidazol-1-yl)ethyl]-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-fluorophenyl)-N-[2-(imidazol-1-yl)ethyl]-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-fluorophenyl)-N-[2-(1H-imidazol-1-yl)ethyl]-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): 1.5606602
• LogD (pH = 7.4): 2.0265517
• Log P: 2.0939488
• 摩尔折射率: 109.1828 cm^3
• 极化性: 37.37948 Å^3
• 极化表面积: 55.43 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: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -4.81
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 5