6-(3-fluorophenyl)-N-(2-hydroxyethyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 424282
• 分子式: C15H14FN3O2S
• 平均质量: 319.3539632
• 单一同位素质量: 319.07907592
• SMILES: n12c(C(=O)N(CCO)C)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: OCCN(C(=O)c1csc2n1cc(n2)c1cccc(c1)F)C
• InChI: InChI=1S/C15H14FN3O2S/c1-18(5-6-20)14(21)13-9-22-15-17-12(8-19(13)15)10-3-2-4-11(16)7-10/h2-4,7-9,20H,5-6H2,1H3
• InChIKey: VACRBVVLQNUXLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluorophenyl)-N-(2-hydroxyethyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-fluorophenyl)-N-(2-hydroxyethyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-fluorophenyl)-N-(2-hydroxyethyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.574166
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4953514
• LogD (pH = 7.4): 1.4969001
• Log P: 1.4969199
• 摩尔折射率: 93.5346 cm^3
• 极化性: 31.610895 Å^3
• 极化表面积: 57.84 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -4.13
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 4