5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)furan-2-carboxamide

• ChemBase编号: 660140
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c12n(c(cn1)CNC(=O)c1oc(C#CC(O)(C)C)cc1)cccc2C
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C19H19N3O3/c1-13-5-4-10-22-14(11-20-17(13)22)12-21-18(23)16-7-6-15(25-16)8-9-19(2,3)24/h4-7,10-11,24H,12H2,1-3H3,(H,21,23)
• InChIKey: OJTKSXBMVMBUPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)furan-2-carboxamide
• IUPAC传统名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)furan-2-carboxamide
• 别名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6129855
• LogD (pH = 7.4): 1.3315834
• Log P: 1.375655
• 摩尔折射率: 93.216 cm^3
• 极化性: 34.93259 Å^3
• 极化表面积: 79.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.470805

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.59
• 极化表面积: 79.77 Å^2
• 可自由旋转的化学键: 5