N-[(4-hydroxy-3-methoxyphenyl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 653573
• 分子式: C22H19N3O3
• 平均质量: 373.40456
• 单一同位素质量: 373.14264148
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)NCc1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(CNC(=O)c2ccc3n(c2)cc(n3)c2ccccc2)ccc1O
• InChI: InChI=1S/C22H19N3O3/c1-28-20-11-15(7-9-19(20)26)12-23-22(27)17-8-10-21-24-18(14-25(21)13-17)16-5-3-2-4-6-16/h2-11,13-14,26H,12H2,1H3,(H,23,27)
• InChIKey: UIHSKCJVRNADND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxy-3-methoxyphenyl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(4-hydroxy-3-methoxyphenyl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-(4-hydroxy-3-methoxybenzyl)-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.92867
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9395692
• LogD (pH = 7.4): 3.1258519
• Log P: 3.130178
• 摩尔折射率: 107.7324 cm^3
• 极化性: 41.629765 Å^3
• 极化表面积: 75.86 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: 4
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.41
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5