N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetamide

• ChemBase编号: 439839
• 分子式: C23H21FN4OS
• 平均质量: 420.5024432
• 单一同位素质量: 420.14201053
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)Cc1n3c(=NCC3)sc1)cc2)c1ccc(cc1)F
• Canonical SMILES: O=C(Cc1csc2=NCCn12)NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C23H21FN4OS/c1-14-19-10-15(2-7-20(19)27-22(14)16-3-5-17(24)6-4-16)12-26-21(29)11-18-13-30-23-25-8-9-28(18)23/h2-7,10,13,27H,8-9,11-12H2,1H3,(H,26,29)
• InChIKey: NSGOTFIAEKTOSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetamide
• IUPAC传统名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetamide
• 别名: 2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.33581
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7810202
• LogD (pH = 7.4): 3.395696
• Log P: 3.413544
• 摩尔折射率: 119.7548 cm^3
• 极化性: 47.0767 Å^3
• 极化表面积: 60.49 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: 2
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.91
• 极化表面积: 60.49 Å^2
• 可自由旋转的化学键: 5