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

• ChemBase编号: 738282
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: O=C(c1cc2ccccc2[nH]c1=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C17H16N4O2/c22-16-12(9-11-5-1-2-6-13(11)19-16)17(23)20-15-10-18-14-7-3-4-8-21(14)15/h1-2,5-6,9-10H,3-4,7-8H2,(H,19,22)(H,20,23)
• InChIKey: KOKQMEHNDQMRGJ-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}-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-oxo-1H-quinoline-3-carboxamide
• 别名: 2-oxo-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1,2-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.66324
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.945527
• LogD (pH = 7.4): 1.5795593
• Log P: 1.6078207
• 摩尔折射率: 88.6726 cm^3
• 极化性: 32.090717 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 1.55
• LOG S: -2.77
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 2