6-methoxy-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 557009
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c12C(C(=O)NCCCNc3ncc(cc3)C)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCCNc1ccc(cn1)C
• InChI: InChI=1S/C20H24N4O3/c1-13-4-7-18(23-12-13)21-8-3-9-22-20(26)16-11-19(25)24-17-6-5-14(27-2)10-15(16)17/h4-7,10,12,16H,3,8-9,11H2,1-2H3,(H,21,23)(H,22,26)(H,24,25)
• InChIKey: DOXXNNDVATUYFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-N-{3-[(5-methyl-2-pyridinyl)amino]propyl}-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.184977
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.0038171685
• LogD (pH = 7.4): 1.0760785
• Log P: 1.2230908
• 摩尔折射率: 105.9539 cm^3
• 极化性: 39.021526 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.31
• LOG S: -3.0
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 7