3-fluoro-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 739809
• 分子式: C18H13FN4O2
• 平均质量: 336.3198232
• 单一同位素质量: 336.1022539
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)NCc1nc(oc1)c1ccccc1
• Canonical SMILES: O=C(c1nc2n(c1F)cccc2)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C18H13FN4O2/c19-16-15(22-14-8-4-5-9-23(14)16)17(24)20-10-13-11-25-18(21-13)12-6-2-1-3-7-12/h1-9,11H,10H2,(H,20,24)
• InChIKey: OCWDEOHPCOOVEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.344843
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0237138
• LogD (pH = 7.4): 2.023744
• Log P: 2.023789
• 摩尔折射率: 99.6118 cm^3
• 极化性: 33.507618 Å^3
• 极化表面积: 72.43 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: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.8
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 4