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

• ChemBase编号: 863897
• 分子式: C17H15N3O3
• 平均质量: 309.3193
• 单一同位素质量: 309.11134136
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1cc(=O)c2c(o1)cccc2
• Canonical SMILES: O=C(c1cc(=O)c2c(o1)cccc2)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C17H15N3O3/c21-12-9-14(23-13-6-2-1-5-11(12)13)17(22)19-16-10-18-15-7-3-4-8-20(15)16/h1-2,5-6,9-10H,3-4,7-8H2,(H,19,22)
• InChIKey: ZNAQNCSZAIFKTH-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}-4-oxo-4H-chromene-2-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-oxochromene-2-carboxamide
• 别名: 4-oxo-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.16901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0689312
• LogD (pH = 7.4): 1.6935223
• Log P: 1.7205423
• 摩尔折射率: 85.9125 cm^3
• 极化性: 31.562895 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.72
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 2