2-(4-acetylphenoxy)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 405598
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)COc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C17H19N3O3/c1-12(21)13-5-7-14(8-6-13)23-11-17(22)19-16-10-18-15-4-2-3-9-20(15)16/h5-8,10H,2-4,9,11H2,1H3,(H,19,22)
• InChIKey: AGAMJODNFWHVJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetylphenoxy)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: 2-(4-acetylphenoxy)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: 2-(4-acetylphenoxy)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.529276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60641474
• LogD (pH = 7.4): 1.245658
• Log P: 1.2746407
• 摩尔折射率: 86.3277 cm^3
• 极化性: 32.529873 Å^3
• 极化表面积: 73.22 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: 1
• Log P: 1.53
• LOG S: -2.79
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5