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

• ChemBase编号: 457792
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: N1C(=O)CC(c2c1cccc2)C(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: O=C1Nc2ccccc2C(C1)C(=O)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C22H20N4O3/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/h2-10,13,18H,11-12H2,1H3,(H,25,28)(H,26,27)
• InChIKey: ZTPBNDMFDSVTHY-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-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.661654
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.534355
• LogD (pH = 7.4): 1.6692897
• Log P: 1.67134
• 摩尔折射率: 108.5893 cm^3
• 极化性: 41.104595 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: 1.03
• LOG S: -2.91
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 5