3,5-difluoro-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-methoxybenzamide

• ChemBase编号: 438887
• 分子式: C15H15F2N3O2
• 平均质量: 307.2953064
• 单一同位素质量: 307.11323318
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1cc(c(c(c1)F)OC)F
• Canonical SMILES: COc1c(F)cc(cc1F)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C15H15F2N3O2/c1-22-14-10(16)6-9(7-11(14)17)15(21)19-13-8-18-12-4-2-3-5-20(12)13/h6-8H,2-5H2,1H3,(H,19,21)
• InChIKey: IEALINWYLGKRAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.878005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.516311
• LogD (pH = 7.4): 2.1531353
• Log P: 2.1819966
• 摩尔折射率: 77.5293 cm^3
• 极化性: 28.236177 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 2.37
• LOG S: -3.46
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3