N-ethyl-N-(oxan-4-yl)-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 557548
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(C(=O)N(C2CCOCC2)CC)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: CCN(C(=O)c1cc(=O)[nH]c2c1cccc2)C1CCOCC1
• InChI: InChI=1S/C17H20N2O3/c1-2-19(12-7-9-22-10-8-12)17(21)14-11-16(20)18-15-6-4-3-5-13(14)15/h3-6,11-12H,2,7-10H2,1H3,(H,18,20)
• InChIKey: RDSVXOSBACVBJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(oxan-4-yl)-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-ethyl-N-(oxan-4-yl)-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-ethyl-2-oxo-N-(tetrahydro-2H-pyran-4-yl)-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.376786
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0466318
• LogD (pH = 7.4): 1.0466326
• Log P: 1.0466331
• 摩尔折射率: 86.1181 cm^3
• 极化性: 32.054688 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 0.86
• LOG S: -2.12
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 3