6-(2-fluorophenyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 500524
• 分子式: C18H15FN4OS2
• 平均质量: 386.4663032
• 单一同位素质量: 386.06713134
• SMILES: n12c(nc(c2)c2c(F)cccc2)scc1C(=O)NCCc1c(ncs1)C
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1F)NCCc1scnc1C
• InChI: InChI=1S/C18H15FN4OS2/c1-11-16(26-10-21-11)6-7-20-17(24)15-9-25-18-22-14(8-23(15)18)12-4-2-3-5-13(12)19/h2-5,8-10H,6-7H2,1H3,(H,20,24)
• InChIKey: JSGINPKJFXAGQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-fluorophenyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-fluorophenyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-fluorophenyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.9722
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8974905
• LogD (pH = 7.4): 2.8990624
• Log P: 2.8990827
• 摩尔折射率: 111.4076 cm^3
• 极化性: 38.283134 Å^3
• 极化表面积: 59.29 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: 1
• Log P: 3.66
• LOG S: -6.35
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5