2-(dimethylamino)-2-(2-fluorophenyl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}acetamide

• ChemBase编号: 402212
• 分子式: C16H19FN4OS
• 平均质量: 334.4116632
• 单一同位素质量: 334.12636047
• SMILES: c12nc(cn1CCS2)CNC(=O)C(c1c(F)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NCc1cn2c(n1)SCC2)C
• InChI: InChI=1S/C16H19FN4OS/c1-20(2)14(12-5-3-4-6-13(12)17)15(22)18-9-11-10-21-7-8-23-16(21)19-11/h3-6,10,14H,7-9H2,1-2H3,(H,18,22)
• InChIKey: CYXVTEOGHBRVOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-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-(dimethylamino)-2-(2-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.274185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1050076
• LogD (pH = 7.4): 1.9270052
• Log P: 1.9564254
• 摩尔折射率: 89.7742 cm^3
• 极化性: 34.29028 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.62
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5