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

• ChemBase编号: 413848
• 分子式: C22H18N4O3
• 平均质量: 386.40332
• 单一同位素质量: 386.13789046
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)C(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C22H18N4O3/c1-14-8-9-17(13-24-14)29-22-16(6-4-10-23-22)12-25-20(27)18-11-15-5-2-3-7-19(15)26-21(18)28/h2-11,13H,12H2,1H3,(H,25,27)(H,26,28)
• InChIKey: JLIXNLPBZFDGBM-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-3-carboxamide
• IUPAC传统名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-oxo-1H-quinoline-3-carboxamide
• 别名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-oxo-1,2-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.709064
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9793772
• LogD (pH = 7.4): 2.11431
• Log P: 2.116362
• 摩尔折射率: 109.517 cm^3
• 极化性: 40.93435 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: 1.6
• LOG S: -3.38
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 5