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

• ChemBase ID: 457792
• Molecular Formular: C22H20N4O3
• Molecular Mass: 388.4192
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.661654
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.534355
• LogD (pH = 7.4): 1.6692897
• Log P: 1.67134
• Molar Refractivity: 108.5893 cm^3
• Polarizability: 41.104595 Å^3
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.03
• LOG S: -2.91
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 5