6-(4-fluorophenyl)-N-methyl-N-(2-methylprop-2-en-1-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 445664
• 分子式: C17H16FN3OS
• 平均质量: 329.3918432
• 单一同位素质量: 329.09981137
• SMILES: n12c(C(=O)N(CC(=C)C)C)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: CC(=C)CN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)F)C
• InChI: InChI=1S/C17H16FN3OS/c1-11(2)8-20(3)16(22)15-10-23-17-19-14(9-21(15)17)12-4-6-13(18)7-5-12/h4-7,9-10H,1,8H2,2-3H3
• InChIKey: SDHPRCAXMVPSIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1600256
• LogD (pH = 7.4): 3.1616127
• Log P: 3.161633
• 摩尔折射率: 100.687 cm^3
• 极化性: 34.384926 Å^3
• 极化表面积: 37.61 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: 0
• Log P: 3.63
• LOG S: -4.7
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 4