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

• ChemBase编号: 488700
• 分子式: C19H13F2N3OS
• 平均质量: 369.3878264
• 单一同位素质量: 369.07473949
• SMILES: n12c(nc(c2)c2cc(F)ccc2)scc1C(=O)NCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CNC(=O)c1csc2n1cc(n2)c1cccc(c1)F
• InChI: InChI=1S/C19H13F2N3OS/c20-14-5-1-3-12(7-14)9-22-18(25)17-11-26-19-23-16(10-24(17)19)13-4-2-6-15(21)8-13/h1-8,10-11H,9H2,(H,22,25)
• InChIKey: LWWYVTWKWURDRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.949313
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8289297
• LogD (pH = 7.4): 3.8305008
• Log P: 3.8305209
• 摩尔折射率: 107.1746 cm^3
• 极化性: 36.543236 Å^3
• 极化表面积: 46.4 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: 1
• Log P: 4.88
• LOG S: -6.68
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 4