N-[(2-ethoxypyridin-3-yl)methyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 774070
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c12C(C(=O)NCc3c(nccc3)OCC)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: CCOc1ncccc1CNC(=O)C1CC(=O)Nc2c1cc(OC)cc2
• InChI: InChI=1S/C19H21N3O4/c1-3-26-19-12(5-4-8-20-19)11-21-18(24)15-10-17(23)22-16-7-6-13(25-2)9-14(15)16/h4-9,15H,3,10-11H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: AKADRCKLXSUOCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxypyridin-3-yl)methyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[(2-ethoxypyridin-3-yl)methyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[(2-ethoxy-3-pyridinyl)methyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.113594
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2982093
• LogD (pH = 7.4): 1.2988126
• Log P: 1.2988205
• 摩尔折射率: 97.5889 cm^3
• 极化性: 36.807114 Å^3
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.74
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 6