2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}acetamide

• ChemBase编号: 784457
• 分子式: C17H17FN4OS
• 平均质量: 344.4064832
• 单一同位素质量: 344.1107104
• SMILES: c12nc(cn1CCS2)CNC(=O)Cc1c([nH]c2c1cccc2F)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H17FN4OS/c1-10-13(12-3-2-4-14(18)16(12)20-10)7-15(23)19-8-11-9-22-5-6-24-17(22)21-11/h2-4,9,20H,5-8H2,1H3,(H,19,23)
• InChIKey: JCAPXKSAVLNTJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}acetamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.424938
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2191007
• LogD (pH = 7.4): 2.260603
• Log P: 2.2611606
• 摩尔折射率: 92.9454 cm^3
• 极化性: 36.03129 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.45
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4