6-methoxy-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 706646
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c12C(C(=O)NCCNc3ncccc3C)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCNc1ncccc1C
• InChI: InChI=1S/C19H22N4O3/c1-12-4-3-7-20-18(12)21-8-9-22-19(25)15-11-17(24)23-16-6-5-13(26-2)10-14(15)16/h3-7,10,15H,8-9,11H2,1-2H3,(H,20,21)(H,22,25)(H,23,24)
• InChIKey: KHTPPJORPCDQNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.175616
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.089717776
• LogD (pH = 7.4): 0.99265987
• Log P: 1.163131
• 摩尔折射率: 101.0885 cm^3
• 极化性: 37.185085 Å^3
• 极化表面积: 92.35 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: 4
• 质子供体: 3
• Log P: 0.98
• LOG S: -2.62
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 6