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

• ChemBase编号: 634798
• 分子式: C16H17F2N3O2
• 平均质量: 321.3218864
• 单一同位素质量: 321.12888324
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C(Oc1c(cc(cc1)F)F)C
• Canonical SMILES: O=C(C(Oc1ccc(cc1F)F)C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C16H17F2N3O2/c1-10(23-13-6-5-11(17)8-12(13)18)16(22)20-15-9-19-14-4-2-3-7-21(14)15/h5-6,8-10H,2-4,7H2,1H3,(H,20,22)
• InChIKey: IZZBUKODFAGBQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.84013
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9044567
• LogD (pH = 7.4): 2.5423667
• Log P: 2.5711613
• 摩尔折射率: 80.8516 cm^3
• 极化性: 30.0788 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: 2.43
• LOG S: -3.62
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4