2-(4-fluorophenyl)-N-(2-hydroxy-2-phenylethyl)imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 716271
• 分子式: C22H18FN3O2
• 平均质量: 375.3956232
• 单一同位素质量: 375.13830505
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NCC(c1ccccc1)O
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)NCC(c1ccccc1)O
• InChI: InChI=1S/C22H18FN3O2/c23-18-9-6-15(7-10-18)19-14-26-13-17(8-11-21(26)25-19)22(28)24-12-20(27)16-4-2-1-3-5-16/h1-11,13-14,20,27H,12H2,(H,24,28)
• InChIKey: WGLDNUWEOZEUIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-(2-hydroxy-2-phenylethyl)imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-(2-hydroxy-2-phenylethyl)imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-(4-fluorophenyl)-N-(2-hydroxy-2-phenylethyl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.848349
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9120293
• LogD (pH = 7.4): 3.1007073
• Log P: 3.1037817
• 摩尔折射率: 105.4672 cm^3
• 极化性: 40.607132 Å^3
• 极化表面积: 66.63 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: 3
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.46
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 5