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

• ChemBase ID: 735795
• Molecular Formular: C22H18N4O3
• Molecular Mass: 386.40332
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3438835
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.883221
• LogD (pH = 7.4): 2.0181556
• Log P: 2.0202062
• Molar Refractivity: 109.4419 cm^3
• Polarizability: 40.929 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: 1.56
• LOG S: -3.35
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 5