6-methoxy-N-(oxan-4-yl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 357819
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: C(=O)(C1c2c(NC(=O)C1)ccc(c2)OC)NC1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NC1CCOCC1
• InChI: InChI=1S/C16H20N2O4/c1-21-11-2-3-14-12(8-11)13(9-15(19)18-14)16(20)17-10-4-6-22-7-5-10/h2-3,8,10,13H,4-7,9H2,1H3,(H,17,20)(H,18,19)
• InChIKey: ZCPOVSDYOPCDCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-(oxan-4-yl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-N-(oxan-4-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-2-oxo-N-(tetrahydro-2H-pyran-4-yl)-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.167711
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.040388387
• LogD (pH = 7.4): -0.040388424
• Log P: -0.040388353
• 摩尔折射率: 82.0834 cm^3
• 极化性: 31.097149 Å^3
• 极化表面积: 76.66 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: 4
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.58
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 3