N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 791029
• 分子式: C23H19N5O3
• 平均质量: 413.42866
• 单一同位素质量: 413.14878949
• SMILES: c12n(cc(n1)CNC(=O)c1nc(oc1)COc1c3ncccc3ccc1)cccc2C
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1nccc2)NCc1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C23H19N5O3/c1-15-5-4-10-28-12-17(26-22(15)28)11-25-23(29)18-13-31-20(27-18)14-30-19-8-2-6-16-7-3-9-24-21(16)19/h2-10,12-13H,11,14H2,1H3,(H,25,29)
• InChIKey: NMFAXYNJJGGNAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.052396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5726231
• LogD (pH = 7.4): 2.2540128
• Log P: 2.2785969
• 摩尔折射率: 113.7046 cm^3
• 极化性: 44.029083 Å^3
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.45
• LOG S: -4.56
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 6