N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 735795
• 分子式: C22H18N4O3
• 平均质量: 386.40332
• 单一同位素质量: 386.13789046
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C22H18N4O3/c1-14-8-9-16(13-24-14)29-22-15(5-4-10-23-22)12-25-21(28)18-11-20(27)26-19-7-3-2-6-17(18)19/h2-11,13H,12H2,1H3,(H,25,28)(H,26,27)
• InChIKey: RXRYNTKSBLEDCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.3438835
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.883221
• LogD (pH = 7.4): 2.0181556
• Log P: 2.0202062
• 摩尔折射率: 109.4419 cm^3
• 极化性: 40.929 Å^3
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.35
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 5