N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 682602
• 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)NCC(c1ccc(cc1)O)O
• Canonical SMILES: Oc1ccc(cc1)C(CNC(=O)c1ccc2n(c1)cc(n2)c1ccccc1)O
• InChI: InChI=1S/C22H19N3O3/c26-18-9-6-16(7-10-18)20(27)12-23-22(28)17-8-11-21-24-19(14-25(21)13-17)15-4-2-1-3-5-15/h1-11,13-14,20,26-27H,12H2,(H,23,28)
• InChIKey: ZVWYZASXMYPTME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.6508117
• Log P: 2.6575143
• 摩尔折射率: 107.2317 cm^3
• 极化性: 41.56898 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.471622
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4665802

Provided by Chembridge

• Log P: 2.29
• LOG S: -3.3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3