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

• ChemBase编号: 834189
• 分子式: C19H20FN3O2S
• 平均质量: 373.4444032
• 单一同位素质量: 373.12602612
• SMILES: n12c(nc(c2)c2ccc(cc2)F)scc1C(=O)NCC1(O)CCCCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)scc2C(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C19H20FN3O2S/c20-14-6-4-13(5-7-14)15-10-23-16(11-26-18(23)22-15)17(24)21-12-19(25)8-2-1-3-9-19/h4-7,10-11,25H,1-3,8-9,12H2,(H,21,24)
• InChIKey: FIAYAIIEKKZTJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.300347
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9946373
• LogD (pH = 7.4): 2.9962623
• Log P: 2.996283
• 摩尔折射率: 109.5417 cm^3
• 极化性: 38.22415 Å^3
• 极化表面积: 66.63 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: 2
• Log P: 4.23
• LOG S: -6.1
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 4