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

• ChemBase编号: 582765
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)COc1cc(c(cc1)C)C
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C17H21N3O2/c1-12-6-7-14(9-13(12)2)22-11-17(21)19-16-10-18-15-5-3-4-8-20(15)16/h6-7,9-10H,3-5,8,11H2,1-2H3,(H,19,21)
• InChIKey: PIFJSXGNWBJAEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.529351
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.07561
• LogD (pH = 7.4): 2.7148533
• Log P: 2.743836
• 摩尔折射率: 86.0073 cm^3
• 极化性: 32.30537 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.81
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4