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

• ChemBase编号: 466472
• 分子式: C18H16FN5O2S
• 平均质量: 385.4153432
• 单一同位素质量: 385.100874
• SMILES: n12c(C(=O)NC(c3nc(no3)C)CC)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: CCC(c1onc(n1)C)NC(=O)c1csc2n1cc(n2)c1cccc(c1)F
• InChI: InChI=1S/C18H16FN5O2S/c1-3-13(17-20-10(2)23-26-17)21-16(25)15-9-27-18-22-14(8-24(15)18)11-5-4-6-12(19)7-11/h4-9,13H,3H2,1-2H3,(H,21,25)
• InChIKey: MUODESPMYZFTRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.688043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2012198
• LogD (pH = 7.4): 3.2027643
• Log P: 3.202784
• 摩尔折射率: 110.5436 cm^3
• 极化性: 37.49319 Å^3
• 极化表面积: 85.32 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: 1
• Log P: 3.33
• LOG S: -4.85
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 5