6-(3-fluoro-4-methoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 413887
• 分子式: C19H16FN3O2S2
• 平均质量: 401.4776432
• 单一同位素质量: 401.06679699
• SMILES: n12c(nc(c2)c2cc(c(cc2)OC)F)scc1C(=O)NCc1sc(cc1)C
• Canonical SMILES: COc1ccc(cc1F)c1cn2c(n1)scc2C(=O)NCc1ccc(s1)C
• InChI: InChI=1S/C19H16FN3O2S2/c1-11-3-5-13(27-11)8-21-18(24)16-10-26-19-22-15(9-23(16)19)12-4-6-17(25-2)14(20)7-12/h3-7,9-10H,8H2,1-2H3,(H,21,24)
• InChIKey: KOTKCTARZJIGMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluoro-4-methoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-fluoro-4-methoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-fluoro-4-methoxyphenyl)-N-[(5-methyl-2-thienyl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.874086
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0872774
• LogD (pH = 7.4): 4.0888696
• Log P: 4.08889
• 摩尔折射率: 115.3676 cm^3
• 极化性: 39.83354 Å^3
• 极化表面积: 55.63 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: 4
• 质子供体: 1
• Log P: 4.77
• LOG S: -6.8
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4