N-{[5-(methylcarbamoyl)furan-2-yl]methyl}-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 643669
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)NCc1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)CNC(=O)c1ccc2n(c1)cc(n2)c1ccccc1
• InChI: InChI=1S/C21H18N4O3/c1-22-21(27)18-9-8-16(28-18)11-23-20(26)15-7-10-19-24-17(13-25(19)12-15)14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3,(H,22,27)(H,23,26)
• InChIKey: BVDJONSZLFGWIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methylcarbamoyl)furan-2-yl]methyl}-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-{[5-(methylcarbamoyl)furan-2-yl]methyl}-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-({5-[(methylamino)carbonyl]-2-furyl}methyl)-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.578442
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4556422
• LogD (pH = 7.4): 1.6429327
• Log P: 1.6459787
• 摩尔折射率: 105.5318 cm^3
• 极化性: 40.045635 Å^3
• 极化表面积: 88.64 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: 1.84
• LOG S: -3.5
• 极化表面积: 88.64 Å^2
• 可自由旋转的化学键: 5