2-(3-hydroxyphenyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 410289
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)Cc1cc(O)ccc1
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)Cc1cccc(c1)O
• InChI: InChI=1S/C15H17N3O2/c19-12-5-3-4-11(8-12)9-15(20)17-14-10-16-13-6-1-2-7-18(13)14/h3-5,8,10,19H,1-2,6-7,9H2,(H,17,20)
• InChIKey: QHGFESOLNAIUPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: 2-(3-hydroxyphenyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: 2-(3-hydroxyphenyl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.43834
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0513213
• LogD (pH = 7.4): 1.6965208
• Log P: 1.730864
• 摩尔折射率: 76.6656 cm^3
• 极化性: 28.70709 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.07
• LOG S: -1.51
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3