N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 765915
• 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(c1cc(O)ccc1)O
• Canonical SMILES: Oc1cccc(c1)C(CNC(=O)c1ccc2n(c1)cc(n2)c1ccccc1)O
• InChI: InChI=1S/C22H19N3O3/c26-18-8-4-7-16(11-18)20(27)12-23-22(28)17-9-10-21-24-19(14-25(21)13-17)15-5-2-1-3-6-15/h1-11,13-14,20,26-27H,12H2,(H,23,28)
• InChIKey: VUFFWANHAFOENZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.361654
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4665668
• LogD (pH = 7.4): 2.6497672
• Log P: 2.6575143
• 摩尔折射率: 107.2317 cm^3
• 极化性: 41.569023 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• 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