N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 409575
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)NCc1n2c(nc1)c(ccc2)C
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C19H20N4O2/c1-12-5-4-8-23-14(10-20-17(12)23)11-21-18(24)15-9-13-6-2-3-7-16(13)22-19(15)25/h4-5,8-10H,2-3,6-7,11H2,1H3,(H,21,24)(H,22,25)
• InChIKey: GUDVWDXLLSUCHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.963571
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.15116066
• LogD (pH = 7.4): 0.86965925
• Log P: 0.91383684
• 摩尔折射率: 97.6721 cm^3
• 极化性: 35.78624 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: 1.83
• LOG S: -3.22
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3