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

• ChemBase编号: 550825
• 分子式: C18H15FN4OS2
• 平均质量: 386.4663032
• 单一同位素质量: 386.06713134
• SMILES: n12c(C(=O)N(Cc3nc(sc3)C)C)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn2c(n1)scc2C(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C18H15FN4OS2/c1-11-20-14(9-25-11)7-22(2)17(24)16-10-26-18-21-15(8-23(16)18)12-4-3-5-13(19)6-12/h3-6,8-10H,7H2,1-2H3
• InChIKey: FRBJJULHJSUVGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazo[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): 2.7722807
• LogD (pH = 7.4): 2.7747924
• Log P: 2.7748244
• 摩尔折射率: 110.9818 cm^3
• 极化性: 38.27868 Å^3
• 极化表面积: 50.5 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: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -5.33
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4