N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-methoxy-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 391068
• 分子式: C14H15N3O4
• 平均质量: 289.2866
• 单一同位素质量: 289.10625598
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1cc(=O)c(co1)OC
• Canonical SMILES: COc1coc(cc1=O)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C14H15N3O4/c1-20-11-8-21-10(6-9(11)18)14(19)16-13-7-15-12-4-2-3-5-17(12)13/h6-8H,2-5H2,1H3,(H,16,19)
• InChIKey: XFFKVBDETQOTGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-methoxy-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-methoxy-4-oxopyran-2-carboxamide
• 别名: 5-methoxy-4-oxo-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.860965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14339219
• LogD (pH = 7.4): 0.48122534
• Log P: 0.5082444
• 摩尔折射率: 77.2785 cm^3
• 极化性: 28.050285 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.04
• LOG S: -2.59
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 3