N-(2,3-dihydroxypropyl)-2-(4-fluorophenyl)-N-methylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 394530
• 分子式: C18H18FN3O3
• 平均质量: 343.3522232
• 单一同位素质量: 343.13321967
• SMILES: c1(cn2c(nc(c2)c2ccc(cc2)F)cc1)C(=O)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(C(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F)C)O
• InChI: InChI=1S/C18H18FN3O3/c1-21(9-15(24)11-23)18(25)13-4-7-17-20-16(10-22(17)8-13)12-2-5-14(19)6-3-12/h2-8,10,15,23-24H,9,11H2,1H3
• InChIKey: IJAOBEPPPJKKMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydroxypropyl)-2-(4-fluorophenyl)-N-methylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-(2,3-dihydroxypropyl)-2-(4-fluorophenyl)-N-methylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-(2,3-dihydroxypropyl)-2-(4-fluorophenyl)-N-methylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.982591
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.723812
• LogD (pH = 7.4): 0.9098619
• Log P: 0.9128825
• 摩尔折射率: 92.0436 cm^3
• 极化性: 35.34352 Å^3
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.12
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 5