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

• ChemBase编号: 766839
• 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)N[C@H](c1ccccc1)CO
• Canonical SMILES: OC[C@@H](c1ccccc1)NC(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C22H18FN3O2/c23-18-9-6-16(7-10-18)19-13-26-12-17(8-11-21(26)24-19)22(28)25-20(14-27)15-4-2-1-3-5-15/h1-13,20,27H,14H2,(H,25,28)/t20-/m0/s1
• InChIKey: UTAAUARGYOJCKU-FQEVSTJZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.207695
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9130607
• LogD (pH = 7.4): 3.100728
• Log P: 3.1037817
• 摩尔折射率: 105.4672 cm^3
• 极化性: 40.60864 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: 3.36
• LOG S: -4.81
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 5