N-{imidazo[1,2-a]pyridin-2-ylmethyl}-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 721919
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)NCc1nc2n(c1)cccc2
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C18H18N4O2/c23-17(14-9-12-5-1-2-6-15(12)21-18(14)24)19-10-13-11-22-8-4-3-7-16(22)20-13/h3-4,7-9,11H,1-2,5-6,10H2,(H,19,23)(H,21,24)
• InChIKey: WYNDYQJGSUYZFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-(imidazo[1,2-a]pyridin-2-ylmethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.963012
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.026161917
• LogD (pH = 7.4): 0.5476854
• Log P: 0.5618862
• 摩尔折射率: 92.2312 cm^3
• 极化性: 34.02445 Å^3
• 极化表面积: 75.5 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: 3
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.31
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3