6-(3-fluoro-4-methoxyphenyl)-N-(pyridin-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 428187
• 分子式: C19H15FN4O2S
• 平均质量: 382.4114032
• 单一同位素质量: 382.08997496
• SMILES: n12c(nc(c2)c2cc(c(cc2)OC)F)scc1C(=O)NCc1cnccc1
• Canonical SMILES: COc1ccc(cc1F)c1cn2c(n1)scc2C(=O)NCc1cccnc1
• InChI: InChI=1S/C19H15FN4O2S/c1-26-17-5-4-13(7-14(17)20)15-10-24-16(11-27-19(24)23-15)18(25)22-9-12-3-2-6-21-8-12/h2-8,10-11H,9H2,1H3,(H,22,25)
• InChIKey: CUVDOWJHLAJNAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluoro-4-methoxyphenyl)-N-(pyridin-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-fluoro-4-methoxyphenyl)-N-(pyridin-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-fluoro-4-methoxyphenyl)-N-(3-pyridinylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.921497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2383344
• LogD (pH = 7.4): 2.3114414
• Log P: 2.3124752
• 摩尔折射率: 111.2645 cm^3
• 极化性: 38.498596 Å^3
• 极化表面积: 68.52 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: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -5.48
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4